# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 27 01:57:05 2022
#   Inital geometry file: a 171 line input string
#   Ligand name: 4,4'-{(4,6-diamino-1,3-phenylene)bis[(E)-diazene-2,1-diyl]}bis[N-(1,3-thiazol-2-yl)benzene-1-sulfonamide]
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(N)c(cc1N=Nc2ccc(cc2)[S](=O)(=O)Nc3sccn3)N=Nc4ccc(cc4)[S](=O)(=O)Nc5sccn5
#
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
 YO1  YO1  4,4'-{(4,6-diamino-1,3-phenylene)bis[(E)-diazene-2,1-diyl]}bis[N-(1,3-thiazol-2-yl)benzene-1-sulfonamide]  ligand  62  42  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YO1
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
 YO1  N18  N  N     0  -0.380  18.6595  3.0918  -10.8726
 YO1  C21  C  CR16  0  -0.199   2.6848  4.0273   -8.2024
 YO1  C22  C  CR16  0  -0.209  14.0218  2.4520   -8.4287
 YO1  C24  C  CR16  0  -0.189  14.9336  4.5803   -7.7111
 YO1  C25  C  CR6   0   0.254   5.0626  4.0547   -8.5857
 YO1  C33  C  CR6   0   0.375   7.4485  7.9917   -8.5464
 YO1  C34  C  CR6   0   0.375   9.8758  8.1035   -8.4345
 YO1  C39  C  CR15  0  -0.513  -0.2729  3.9683  -12.6443
 YO1  C40  C  CR15  0  -0.490  17.0358  3.2404  -12.5022
 YO1  C19  C  CR6   0  -0.223   2.6760  2.6614   -8.4628
 YO1  C20  C  CR6   0  -0.256  15.0932  3.2297   -8.0154
 YO1  C23  C  CR16  0  -0.211   3.8433  1.9815   -8.7873
 YO1  C26  C  CR6   0   0.258  12.5984  4.3961   -8.2675
 YO1  C27  C  CR16  0  -0.274   3.8768  4.7213   -8.2639
 YO1  C28  C  CR16  0  -0.286  12.7757  3.0424   -8.5470
 YO1  C29  C  CR16  0  -0.288   5.0323  2.6841   -8.8452
 YO1  C30  C  CR16  0  -0.272  13.6917  5.1629   -7.8440
 YO1  C31  C  CR6   0   0.163   7.5190  6.5552   -8.5544
 YO1  C32  C  CR6   0   0.161   9.9368  6.6670   -8.4441
 YO1  C35  C  CR16  0  -0.304   8.7584  5.9394   -8.5075
 YO1  C36  C  CR16  0  -0.465   8.6307  8.7277   -8.4891
 YO1  C37  C  CR5   0   0.330   0.3358  2.5833  -10.7621
 YO1  C38  C  CR5   0   0.278  17.6052  3.3061  -10.1601
 YO1  C41  C  CR15  0   0.001  -0.0650  4.6098  -11.4730
 YO1  C42  C  CR15  0  -0.018  18.3444  3.0628  -12.2022
 YO1  N09  N  NC1   0  -0.821   0.6504  1.5464   -9.9176
 YO1  N10  N  NC1   0  -0.791  17.6355  3.4590   -8.7819
 YO1  N11  N  N     0  -0.293   6.3267  4.6552   -8.6357
 YO1  N12  N  N     0  -0.295  11.2947  4.8813   -8.4147
 YO1  N14  N  N     0  -0.263  11.1947  6.1244   -8.3557
 YO1  N15  N  NH2   0  -0.839   6.2554  8.5918   -8.6018
 YO1  N16  N  NH2   0  -0.839  11.0075  8.8130   -8.3809
 YO1  N17  N  N     0  -0.412   0.2799  3.8216  -10.4075
 YO1  O05  O  OS    0  -0.619   0.1981  2.5540   -7.6304
 YO1  O06  O  OS    0  -0.636   1.4637  0.4024   -7.9030
 YO1  O07  O  OS    0  -0.620  16.6230  1.1348   -8.3183
 YO1  O08  O  OS    0  -0.631  17.1654  2.7316   -6.4556
 YO1  S01  S  S     0   1.391   1.1698  1.7529   -8.3404
 YO1  S02  S  S     0   1.364  16.6763  2.4879   -7.7983
 YO1  S03  S  S2    0   0.220  -0.0287  2.2743  -12.4296
 YO1  S04  S  S2    0   0.223  16.1393  3.5019  -11.0596
 YO1  H1   H  HCR6  0   0.285   1.7741  4.5474   -7.9440
 YO1  H2   H  HCR6  0   0.291  14.1473  1.4043   -8.6632
 YO1  H3   H  HCR6  0   0.292  15.7733  5.1791   -7.3826
 YO1  H6   H  HCR5  0   0.310  16.5557  3.2227  -13.4674
 YO1  H8   H  HCR6  0   0.289   3.8375  0.9182   -8.9855
 YO1  H9   H  HCR6  0   0.281   3.8893  5.7796   -8.0446
 YO1  H10  H  HCR6  0   0.276  11.9244  2.4552   -8.8651
 YO1  H11  H  HCR6  0   0.275   5.9554  2.1727   -9.0841
 YO1  H12  H  HCR6  0   0.284  13.5636  6.2100   -7.6086
 YO1  H13  H  HCR6  0   0.281   8.8091  4.8584   -8.5009
 YO1  H14  H  HCR6  0   0.269   8.5799  9.8101   -8.4831
 YO1  H16  H  HCR5  0   0.276  -0.1535  5.6777  -11.3346
 YO1  H18  H  HCR5  0   0.279  19.1236  2.8891  -12.9301
 YO1  H19  H  HNC1  0   0.438  18.5723  3.5828   -8.4053
 YO1  H24  H  HNH2  0   0.407   6.1716  9.5917   -8.5432
 YO1  H25  H  HNH2  0   0.407   5.4127  8.0439   -8.5964
 YO1  H26  H  HNH2  0   0.407  10.9882  9.8160   -8.3190
 YO1  H27  H  HNH2  0   0.407  11.8952  8.3486   -8.2972
 YO1  H32  H  HNC1  0   0.448   0.8471  0.6326  -10.3079
 YO1  N13  N  N     0  -0.264   6.3104  5.9012   -8.5723
 YO1  H4   H  HCR5  0   0.308  -0.5507  4.3780  -13.6019

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
 YO1  N18  C38  aromatic  1.290  0.020  1.290
 YO1  N18  C42  aromatic  1.367  0.020  1.367
 YO1  C21  C19  aromatic  1.391  0.020  1.391
 YO1  C21  C27  aromatic  1.381  0.020  1.381
 YO1  C22  C20  aromatic  1.387  0.020  1.387
 YO1  C22  C28  aromatic  1.384  0.020  1.384
 YO1  C24  C20  aromatic  1.394  0.020  1.394
 YO1  C24  C30  aromatic  1.378  0.020  1.378
 YO1  C25  C27  aromatic  1.398  0.020  1.398
 YO1  C25  C29  aromatic  1.395  0.020  1.395
 YO1  C25  N11  single    1.400  0.020  1.400
 YO1  C33  C31  aromatic  1.438  0.020  1.438
 YO1  C33  C36  aromatic  1.394  0.020  1.394
 YO1  C33  N15  single    1.337  0.020  1.337
 YO1  C34  C32  aromatic  1.438  0.020  1.438
 YO1  C34  C36  aromatic  1.394  0.020  1.394
 YO1  C34  N16  single    1.337  0.020  1.337
 YO1  C39  C41  aromatic  1.352  0.020  1.352
 YO1  C39  S03  aromatic  1.725  0.020  1.725
 YO1  C40  C42  aromatic  1.354  0.020  1.354
 YO1  C40  S04  aromatic  1.719  0.020  1.719
 YO1  C19  C23  aromatic  1.389  0.020  1.389
 YO1  C19  S01  single    1.763  0.020  1.763
 YO1  C20  S02  single    1.762  0.020  1.762
 YO1  C23  C29  aromatic  1.382  0.020  1.382
 YO1  C26  C28  aromatic  1.394  0.020  1.394
 YO1  C26  C30  aromatic  1.401  0.020  1.401
 YO1  C26  N12  single    1.399  0.020  1.399
 YO1  C31  C35  aromatic  1.385  0.020  1.385
 YO1  C31  N13  single    1.374  0.020  1.374
 YO1  C32  C35  aromatic  1.386  0.020  1.386
 YO1  C32  N14  single    1.373  0.020  1.373
 YO1  C37  N09  single    1.374  0.020  1.374
 YO1  C37  N17  aromatic  1.289  0.020  1.289
 YO1  C37  S03  aromatic  1.735  0.020  1.735
 YO1  C38  N10  single    1.387  0.020  1.387
 YO1  C38  S04  aromatic  1.731  0.020  1.731
 YO1  C41  N17  aromatic  1.370  0.020  1.370
 YO1  N09  S01  single    1.673  0.020  1.673
 YO1  N10  S02  single    1.682  0.020  1.682
 YO1  N11  N13  double    1.248  0.020  1.248
 YO1  N12  N14  double    1.249  0.020  1.249
 YO1  O05  S01  double    1.446  0.020  1.446
 YO1  O06  S01  double    1.450  0.020  1.450
 YO1  O07  S02  double    1.451  0.020  1.451
 YO1  O08  S02  double    1.450  0.020  1.450
 YO1  C21  H1   single    0.930  0.020  1.080
 YO1  C22  H2   single    0.930  0.020  1.080
 YO1  C24  H3   single    0.930  0.020  1.080
 YO1  C39  H4   single    0.930  0.020  1.080
 YO1  C40  H6   single    0.930  0.020  1.080
 YO1  C23  H8   single    0.930  0.020  1.080
 YO1  C27  H9   single    0.930  0.020  1.080
 YO1  C28  H10  single    0.930  0.020  1.080
 YO1  C29  H11  single    0.930  0.020  1.080
 YO1  C30  H12  single    0.930  0.020  1.080
 YO1  C35  H13  single    0.930  0.020  1.080
 YO1  C36  H14  single    0.930  0.020  1.080
 YO1  C41  H16  single    0.930  0.020  1.080
 YO1  C42  H18  single    0.930  0.020  1.080
 YO1  N10  H19  single    0.890  0.020  1.040
 YO1  N15  H24  single    0.860  0.020  1.020
 YO1  N15  H25  single    0.860  0.020  1.020
 YO1  N16  H26  single    0.860  0.020  1.020
 YO1  N16  H27  single    0.860  0.020  1.020
 YO1  N09  H32  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
 YO1  C42  N18  C38  110.63  3.000
 YO1  H1   C21  C27  119.77  3.000
 YO1  H1   C21  C19  120.84  3.000
 YO1  C27  C21  C19  119.39  3.000
 YO1  H2   C22  C28  119.97  3.000
 YO1  H2   C22  C20  121.23  3.000
 YO1  C28  C22  C20  118.81  3.000
 YO1  H3   C24  C30  119.63  3.000
 YO1  H3   C24  C20  120.90  3.000
 YO1  C30  C24  C20  119.46  3.000
 YO1  N11  C25  C29  115.73  3.000
 YO1  N11  C25  C27  124.71  3.000
 YO1  C29  C25  C27  119.53  3.000
 YO1  N15  C33  C36  121.45  3.000
 YO1  N15  C33  C31  119.46  3.000
 YO1  C36  C33  C31  119.09  3.000
 YO1  N16  C34  C36  121.34  3.000
 YO1  N16  C34  C32  119.64  3.000
 YO1  C36  C34  C32  119.02  3.000
 YO1  H4   C39  S03  121.35  3.000
 YO1  H4   C39  C41  128.98  3.000
 YO1  S03  C39  C41  109.66  3.000
 YO1  H6   C40  S04  121.45  3.000
 YO1  H6   C40  C42  128.79  3.000
 YO1  S04  C40  C42  109.76  3.000
 YO1  S01  C19  C23  118.80  3.000
 YO1  S01  C19  C21  119.90  3.000
 YO1  C23  C19  C21  121.28  3.000
 YO1  S02  C20  C24  118.95  3.000
 YO1  S02  C20  C22  119.66  3.000
 YO1  C24  C20  C22  121.33  3.000
 YO1  H8   C23  C29  119.78  3.000
 YO1  H8   C23  C19  121.29  3.000
 YO1  C29  C23  C19  118.93  3.000
 YO1  N12  C26  C30  124.70  3.000
 YO1  N12  C26  C28  115.75  3.000
 YO1  C30  C26  C28  119.54  3.000
 YO1  H9   C27  C25  120.25  3.000
 YO1  H9   C27  C21  119.54  3.000
 YO1  C25  C27  C21  120.19  3.000
 YO1  H10  C28  C26  119.08  3.000
 YO1  H10  C28  C22  120.14  3.000
 YO1  C26  C28  C22  120.78  3.000
 YO1  H11  C29  C23  120.19  3.000
 YO1  H11  C29  C25  119.13  3.000
 YO1  C23  C29  C25  120.68  3.000
 YO1  H12  C30  C26  120.24  3.000
 YO1  H12  C30  C24  119.69  3.000
 YO1  C26  C30  C24  120.06  3.000
 YO1  N13  C31  C35  125.17  3.000
 YO1  N13  C31  C33  115.61  3.000
 YO1  C35  C31  C33  119.19  3.000
 YO1  N14  C32  C35  125.06  3.000
 YO1  N14  C32  C34  115.68  3.000
 YO1  C35  C32  C34  119.24  3.000
 YO1  H13  C35  C32  118.95  3.000
 YO1  H13  C35  C31  119.10  3.000
 YO1  C32  C35  C31  121.94  3.000
 YO1  H14  C36  C34  119.28  3.000
 YO1  H14  C36  C33  119.20  3.000
 YO1  C34  C36  C33  121.52  3.000
 YO1  S03  C37  N17  115.24  3.000
 YO1  S03  C37  N09  120.30  3.000
 YO1  N17  C37  N09  124.46  3.000
 YO1  S04  C38  N10  121.49  3.000
 YO1  S04  C38  N18  115.08  3.000
 YO1  N10  C38  N18  123.30  3.000
 YO1  H16  C41  N17  119.33  3.000
 YO1  H16  C41  C39  124.58  3.000
 YO1  N17  C41  C39  116.09  3.000
 YO1  H18  C42  C40  124.67  3.000
 YO1  H18  C42  N18  119.51  3.000
 YO1  C40  C42  N18  115.81  3.000
 YO1  H32  N09  S01  114.47  3.000
 YO1  H32  N09  C37  119.24  3.000
 YO1  S01  N09  C37  123.87  3.000
 YO1  H19  N10  S02  112.27  3.000
 YO1  H19  N10  C38  113.67  3.000
 YO1  S02  N10  C38  120.32  3.000
 YO1  N13  N11  C25  114.49  3.000
 YO1  N14  N12  C26  114.52  3.000
 YO1  N12  N14  C32  117.64  3.000
 YO1  H25  N15  H24  118.16  3.000
 YO1  H25  N15  C33  120.22  3.000
 YO1  H24  N15  C33  121.24  3.000
 YO1  H27  N16  H26  118.22  3.000
 YO1  H27  N16  C34  120.38  3.000
 YO1  H26  N16  C34  121.05  3.000
 YO1  C41  N17  C37  110.47  3.000
 YO1  O06  S01  O05  120.28  3.000
 YO1  O06  S01  N09  103.43  3.000
 YO1  O05  S01  N09  108.82  3.000
 YO1  O06  S01  C19  109.13  3.000
 YO1  O05  S01  C19  108.83  3.000
 YO1  N09  S01  C19  105.27  3.000
 YO1  O08  S02  O07  120.08  3.000
 YO1  O08  S02  N10  104.60  3.000
 YO1  O07  S02  N10  110.48  3.000
 YO1  O08  S02  C20  110.28  3.000
 YO1  O07  S02  C20  108.40  3.000
 YO1  N10  S02  C20  101.38  3.000
 YO1  C37  S03  C39   88.54  3.000
 YO1  C38  S04  C40   88.69  3.000
 YO1  N11  N13  C31  117.67  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
 YO1  CONST_01  C40  S04  C38  N18    0.00   0.0  0
 YO1  CONST_02  S04  C40  C42  N18    0.00   0.0  0
 YO1  CONST_03  C29  C23  C19  C21    0.00   0.0  0
 YO1  CONST_04  C29  C25  C27  C21    0.00   0.0  0
 YO1  CONST_05  C30  C24  C20  C22    0.00   0.0  0
 YO1  CONST_06  C30  C26  C28  C22    0.00   0.0  0
 YO1  CONST_07  C28  C22  C20  C24    0.00   0.0  0
 YO1  CONST_08  C28  C26  C30  C24    0.00   0.0  0
 YO1  CONST_09  C19  C21  C27  C25    0.00   0.0  0
 YO1  CONST_10  C19  C23  C29  C25    0.00   0.0  0
 YO1  CONST_11  C32  C35  C31  C33    0.00   0.0  0
 YO1  CONST_12  C32  C34  C36  C33    0.00   0.0  0
 YO1  CONST_13  C31  C35  C32  C34    0.00   0.0  0
 YO1  CONST_14  C31  C33  C36  C34    0.00   0.0  0
 YO1  CONST_15  C37  N17  C41  C39    0.00   0.0  0
 YO1  CONST_16  N17  C37  S03  C39    0.00   0.0  0
 YO1  CONST_17  C38  N18  C42  C40    0.00   0.0  0
 YO1  CONST_18  C26  C28  C22  C20    0.00   0.0  0
 YO1  CONST_19  C26  C30  C24  C20    0.00   0.0  0
 YO1  CONST_20  C27  C21  C19  C23    0.00   0.0  0
 YO1  CONST_21  C27  C25  C29  C23    0.00   0.0  0
 YO1  CONST_22  C36  C33  C31  C35    0.00   0.0  0
 YO1  CONST_23  C36  C34  C32  C35    0.00   0.0  0
 YO1  CONST_24  C41  C39  S03  C37    0.00   0.0  0
 YO1  CONST_25  C42  C40  S04  C38    0.00   0.0  0
 YO1  CONST_26  S03  C37  N17  C41    0.00   0.0  0
 YO1  CONST_27  S04  C38  N18  C42    0.00   0.0  0
 YO1  CONST_28  S03  C39  C41  N17    0.00   0.0  0
 YO1  CONST_29  N11  C25  C27  C21  180.00   0.0  0
 YO1  CONST_30  N12  C26  C28  C22  180.00   0.0  0
 YO1  CONST_31  N12  C26  C30  C24  180.00   0.0  0
 YO1  CONST_32  N16  C34  C36  C33  180.00   0.0  0
 YO1  CONST_33  N15  C33  C36  C34  180.00   0.0  0
 YO1  CONST_34  N09  C37  S03  C39  180.00   0.0  0
 YO1  CONST_35  N10  C38  S04  C40  180.00   0.0  0
 YO1  CONST_36  N11  C25  C29  C23  180.00   0.0  0
 YO1  CONST_37  S01  C19  C21  C27  180.00   0.0  0
 YO1  CONST_38  S02  C20  C22  C28  180.00   0.0  0
 YO1  CONST_39  S01  C19  C23  C29  180.00   0.0  0
 YO1  CONST_40  S02  C20  C24  C30  180.00   0.0  0
 YO1  CONST_41  N14  C32  C35  C31  180.00   0.0  0
 YO1  CONST_42  N13  C31  C35  C32  180.00   0.0  0
 YO1  CONST_43  N15  C33  C31  C35  180.00   0.0  0
 YO1  CONST_44  N16  C34  C32  C35  180.00   0.0  0
 YO1  CONST_45  N13  C31  C33  C36  180.00   0.0  0
 YO1  CONST_46  N14  C32  C34  C36  180.00   0.0  0
 YO1  CONST_47  N09  C37  N17  C41  180.00   0.0  0
 YO1  CONST_48  N10  C38  N18  C42  180.00   0.0  0
 YO1  CONST_49  H6   C40  C42  N18  180.00   0.0  0
 YO1  CONST_50  H8   C23  C19  C21  180.00   0.0  0
 YO1  CONST_51  H3   C24  C20  C22  180.00   0.0  0
 YO1  CONST_52  H2   C22  C20  C24  180.00   0.0  0
 YO1  CONST_53  H1   C21  C27  C25  180.00   0.0  0
 YO1  CONST_54  H13  C35  C31  C33  180.00   0.0  0
 YO1  CONST_55  H9   C27  C21  C19  180.00   0.0  0
 YO1  CONST_56  H11  C29  C23  C19  180.00   0.0  0
 YO1  CONST_57  H10  C28  C22  C20  180.00   0.0  0
 YO1  CONST_58  H12  C30  C24  C20  180.00   0.0  0
 YO1  CONST_59  H14  C36  C33  C31  180.00   0.0  0
 YO1  CONST_60  H16  C41  N17  C37  180.00   0.0  0
 YO1  CONST_61  H4   C39  S03  C37  180.00   0.0  0
 YO1  CONST_62  H18  C42  N18  C38  180.00   0.0  0
 YO1  CONST_63  N11  N13  C31  C33  180.00   0.0  0
 YO1  CONST_64  N12  N14  C32  C34  180.00   0.0  0
 YO1  CONST_65  N13  N11  C25  C27    0.00   0.0  0
 YO1  CONST_66  N14  N12  C26  C28  180.00   0.0  0
 YO1  CONST_67  N13  N11  C25  C29  180.00   0.0  0
 YO1  CONST_68  N14  N12  C26  C30    0.00   0.0  0
 YO1  CONST_69  N11  N13  C31  C35    0.00   0.0  0
 YO1  CONST_70  N12  N14  C32  C35    0.00   0.0  0
 YO1  CONST_72  S01  N09  C37  N17    0.00   0.0  0
 YO1  CONST_73  S03  C37  N09  S01  180.00   0.0  0
 YO1  CONST_75  H19  N10  C38  N18    0.00   0.0  0
 YO1  CONST_76  H24  N15  C33  C31  180.00   0.0  0
 YO1  CONST_77  H25  N15  C33  C31    0.00   0.0  0
 YO1  CONST_78  H26  N16  C34  C32  180.00   0.0  0
 YO1  CONST_79  H27  N16  C34  C32    0.00   0.0  0
 YO1  CONST_80  H32  N09  C37  N17  180.00   0.0  0
 YO1  Var_01    N09  S01  C19  C21  101.62  30.0  2
 YO1  Var_02    N10  S02  C20  C22  125.30  30.0  2
 YO1  Var_03    C37  N09  S01  C19  -61.46  30.0  1
 YO1  Var_04    C38  N10  S02  C20  -76.66  30.0  1

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
 YO1  plan-1  N18  0.020
 YO1  plan-1  C40  0.020
 YO1  plan-1  C38  0.020
 YO1  plan-1  C42  0.020
 YO1  plan-1  N10  0.020
 YO1  plan-1  S04  0.020
 YO1  plan-1  H6   0.020
 YO1  plan-1  H18  0.020
 YO1  plan-2  C37  0.020
 YO1  plan-2  N09  0.020
 YO1  plan-2  S01  0.020
 YO1  plan-2  H32  0.020
 YO1  plan-3  C38  0.020
 YO1  plan-3  N10  0.020
 YO1  plan-3  S02  0.020
 YO1  plan-3  H19  0.020
 YO1  plan-4  C33  0.020
 YO1  plan-4  N15  0.020
 YO1  plan-4  H24  0.020
 YO1  plan-4  H25  0.020
 YO1  plan-5  C34  0.020
 YO1  plan-5  N16  0.020
 YO1  plan-5  H26  0.020
 YO1  plan-5  H27  0.020
 YO1  plan-6  C39  0.020
 YO1  plan-6  C37  0.020
 YO1  plan-6  C41  0.020
 YO1  plan-6  N09  0.020
 YO1  plan-6  N17  0.020
 YO1  plan-6  S03  0.020
 YO1  plan-6  H16  0.020
 YO1  plan-6  H4   0.020
 YO1  plan-7  C21  0.020
 YO1  plan-7  C25  0.020
 YO1  plan-7  C19  0.020
 YO1  plan-7  C23  0.020
 YO1  plan-7  C27  0.020
 YO1  plan-7  C29  0.020
 YO1  plan-7  C31  0.020
 YO1  plan-7  N11  0.020
 YO1  plan-7  S01  0.020
 YO1  plan-7  H1   0.020
 YO1  plan-7  H8   0.020
 YO1  plan-7  H9   0.020
 YO1  plan-7  H11  0.020
 YO1  plan-7  N13  0.020
 YO1  plan-8  C22  0.020
 YO1  plan-8  C24  0.020
 YO1  plan-8  C20  0.020
 YO1  plan-8  C26  0.020
 YO1  plan-8  C28  0.020
 YO1  plan-8  C30  0.020
 YO1  plan-8  C32  0.020
 YO1  plan-8  N12  0.020
 YO1  plan-8  N14  0.020
 YO1  plan-8  S02  0.020
 YO1  plan-8  H2   0.020
 YO1  plan-8  H3   0.020
 YO1  plan-8  H10  0.020
 YO1  plan-8  H12  0.020
 YO1  plan-9  C33  0.020
 YO1  plan-9  C34  0.020
 YO1  plan-9  C31  0.020
 YO1  plan-9  C32  0.020
 YO1  plan-9  C35  0.020
 YO1  plan-9  C36  0.020
 YO1  plan-9  N11  0.020
 YO1  plan-9  N12  0.020
 YO1  plan-9  N14  0.020
 YO1  plan-9  N15  0.020
 YO1  plan-9  N16  0.020
 YO1  plan-9  H13  0.020
 YO1  plan-9  H14  0.020
 YO1  plan-9  N13  0.020

