# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 08:32:27 2021
#   Inital geometry file: a 160 line input string
#   Ligand name: 5-{4-[({[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1oc(cc1)c2ccc(c(Cl)c2)C(=S)NCc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=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
 2P9  2P9  '5-{4-[({[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid'  ligand  59  41  .  2022-03-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2P9
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
 2P9  O01  O   OH1   0  -0.588  -6.8391   9.2040  -2.5677
 2P9  C02  C   C     0   0.504  -6.1034  10.2758  -2.8091
 2P9  C03  C   CR5   0   0.151  -5.0248  10.4614  -1.8275
 2P9  N04  N   N     0  -0.262  -4.8308   9.6202  -0.8288
 2P9  N05  N   NR5   0  -0.450  -3.7877  10.0980  -0.1694
 2P9  C06  C   CR6   0   0.321  -3.3015   9.3822   0.9501
 2P9  C07  C   CR16  0  -0.213  -1.9412   9.1550   1.0971
 2P9  C08  C   CR6   0   0.014  -1.4841   8.4550   2.2023
 2P9  CL2  CL  CL    0  -0.073   0.2013   8.1796   2.3835
 2P9  C10  C   CR6   0  -0.009  -2.3852   7.9698   3.1450
 2P9  CL   CL  CL    0  -0.087  -1.8299   7.0967   4.5181
 2P9  C12  C   CR16  0  -0.217  -3.7440   8.1912   2.9787
 2P9  C13  C   CR16  0  -0.271  -4.2061   8.9019   1.8861
 2P9  C14  C   CR5   0   0.427  -3.2984  11.2508  -0.7193
 2P9  C15  C   CR6   0   0.005  -2.1645  11.9881  -0.1604
 2P9  C16  C   CR16  0  -0.263  -2.1304  12.3384   1.1870
 2P9  C17  C   CR16  0  -0.251  -0.9995  12.9302   1.7251
 2P9  C18  C   CR6   0   0.122   0.1103  13.1882   0.9288
 2P9  C19  C   CH2   0  -0.405   1.4103  13.6524   1.5336
 2P9  N20  N   NH1   0  -0.529   2.3469  12.5418   1.5809
 2P9  C21  C   C     0   0.152   2.3124  11.5627   2.4708
 2P9  C22  C   CR6   0   0.109   3.1922  10.4002   2.1843
 2P9  C23  C   CR16  0  -0.260   4.1515  10.0256   3.1248
 2P9  C24  C   CR16  0  -0.298   4.9745   8.9389   2.9204
 2P9  C25  C   CR6   0  -0.011   4.8431   8.1629   1.7663
 2P9  C26  C   CR5   0   0.422   5.6980   7.0068   1.5665
 2P9  C27  C   CR15  0  -0.362   6.6699   6.4349   2.3404
 2P9  C28  C   CR15  0  -0.288   7.1515   5.3230   1.6129
 2P9  C29  C   CR5   0   0.256   6.4415   5.2964   0.4514
 2P9  C30  C   C     0   0.439   6.4593   4.4183  -0.7127
 2P9  O31  O   OH1   0  -0.592   7.3573   3.4538  -0.5737
 2P9  O32  O   O     0  -0.438   5.7448   4.5624  -1.6746
 2P9  O33  O   O     0  -0.425   5.5609   6.3167   0.4254
 2P9  C34  C   CR16  0  -0.236   3.8775   8.5127   0.8252
 2P9  C35  C   CR6   0  -0.070   3.0756   9.6228   1.0333
 2P9  CL3  CL  CL    0  -0.094   1.8816   9.9819  -0.1677
 2P9  S37  S   S1    0  -0.287   1.3851  11.5589   3.8430
 2P9  C38  C   CR16  0  -0.273   0.0435  12.9070  -0.4327
 2P9  C39  C   CR16  0  -0.270  -1.0808  12.3090  -0.9753
 2P9  C40  C   CR15  0  -0.542  -4.0859  11.5061  -1.8130
 2P9  O41  O   O     0  -0.434  -6.2808  11.0321  -3.7326
 2P9  H1   H   HOH1  0   0.490  -7.5315   9.1194  -3.2403
 2P9  H2   H   HCR6  0   0.300  -1.2311   9.5112   0.3641
 2P9  H3   H   HCR6  0   0.298  -4.4431   7.8161   3.7130
 2P9  H4   H   HCR6  0   0.292  -5.2652   9.0835   1.7691
 2P9  H5   H   HCR6  0   0.262  -2.9796  12.1343   1.8272
 2P9  H6   H   HCR6  0   0.252  -0.9676  13.1663   2.7799
 2P9  H7   H   HCH2  0   0.290   1.8717  14.4312   0.9282
 2P9  H8   H   HCH2  0   0.277   1.2656  14.0443   2.5397
 2P9  H9   H   HNH1  0   0.419   2.9772  12.4547   0.7972
 2P9  H10  H   HCR6  0   0.274   4.2460  10.6086   4.0308
 2P9  H11  H   HCR6  0   0.265   5.7170   8.6956   3.6682
 2P9  H12  H   HCR5  0   0.280   7.0026   6.7615   3.3117
 2P9  H13  H   HCR5  0   0.287   7.9237   4.6345   1.9151
 2P9  H14  H   HOH1  0   0.493   7.3587   2.8852  -1.3581
 2P9  H15  H   HCR6  0   0.286   3.7401   7.9259  -0.0724
 2P9  H16  H   HCR6  0   0.260   0.8907  13.1227  -1.0729
 2P9  H17  H   HCR6  0   0.261  -1.1033  12.0548  -2.0274
 2P9  H18  H   HCR5  0   0.289  -4.0096  12.3433  -2.4865

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
 2P9  O41  C02  double    1.207  0.020  1.207
 2P9  C02  O01  single    1.322  0.020  1.322
 2P9  C02  C03  single    1.470  0.020  1.470
 2P9  C03  C40  aromatic  1.405  0.020  1.405
 2P9  C03  N04  aromatic  1.320  0.020  1.320
 2P9  C40  C14  aromatic  1.372  0.020  1.372
 2P9  O32  C30  double    1.207  0.020  1.207
 2P9  O31  C30  single    1.325  0.020  1.325
 2P9  C30  C29  single    1.458  0.020  1.458
 2P9  N04  N05  aromatic  1.323  0.020  1.323
 2P9  C39  C38  aromatic  1.384  0.020  1.384
 2P9  C39  C15  aromatic  1.393  0.020  1.393
 2P9  C14  N05  aromatic  1.368  0.020  1.368
 2P9  C14  C15  single    1.463  0.020  1.463
 2P9  C38  C18  aromatic  1.392  0.020  1.392
 2P9  N05  C06  single    1.415  0.020  1.415
 2P9  C15  C16  aromatic  1.393  0.020  1.393
 2P9  CL3  C35  single    1.731  0.020  1.731
 2P9  C29  O33  aromatic  1.348  0.020  1.348
 2P9  C29  C28  aromatic  1.362  0.020  1.362
 2P9  O33  C26  aromatic  1.341  0.020  1.341
 2P9  C34  C35  aromatic  1.385  0.020  1.385
 2P9  C34  C25  aromatic  1.393  0.020  1.393
 2P9  C35  C22  aromatic  1.394  0.020  1.394
 2P9  C18  C19  single    1.507  0.020  1.507
 2P9  C18  C17  aromatic  1.390  0.020  1.390
 2P9  C28  C27  aromatic  1.413  0.020  1.413
 2P9  C26  C25  single    1.452  0.020  1.452
 2P9  C26  C27  aromatic  1.368  0.020  1.368
 2P9  C16  C17  aromatic  1.385  0.020  1.385
 2P9  C06  C07  aromatic  1.387  0.020  1.387
 2P9  C06  C13  aromatic  1.387  0.020  1.387
 2P9  N20  C19  single    1.454  0.020  1.454
 2P9  N20  C21  single    1.324  0.020  1.324
 2P9  C25  C24  aromatic  1.397  0.020  1.397
 2P9  C07  C08  aromatic  1.386  0.020  1.386
 2P9  C22  C21  single    1.486  0.020  1.486
 2P9  C22  C23  aromatic  1.395  0.020  1.395
 2P9  C13  C12  aromatic  1.383  0.020  1.383
 2P9  C21  S37  double    1.656  0.020  1.656
 2P9  C24  C23  aromatic  1.378  0.020  1.378
 2P9  C08  CL2  single    1.717  0.020  1.717
 2P9  C08  C10  aromatic  1.391  0.020  1.391
 2P9  C12  C10  aromatic  1.387  0.020  1.387
 2P9  C10  CL   single    1.719  0.020  1.719
 2P9  O01  H1   single    0.850  0.020  0.980
 2P9  C07  H2   single    0.930  0.020  1.080
 2P9  C12  H3   single    0.930  0.020  1.080
 2P9  C13  H4   single    0.930  0.020  1.080
 2P9  C16  H5   single    0.930  0.020  1.080
 2P9  C17  H6   single    0.930  0.020  1.080
 2P9  C19  H7   single    0.970  0.020  1.090
 2P9  C19  H8   single    0.970  0.020  1.090
 2P9  N20  H9   single    0.860  0.020  1.020
 2P9  C23  H10  single    0.930  0.020  1.080
 2P9  C24  H11  single    0.930  0.020  1.080
 2P9  C27  H12  single    0.930  0.020  1.080
 2P9  C28  H13  single    0.930  0.020  1.080
 2P9  O31  H14  single    0.850  0.020  0.980
 2P9  C34  H15  single    0.930  0.020  1.080
 2P9  C38  H16  single    0.930  0.020  1.080
 2P9  C39  H17  single    0.930  0.020  1.080
 2P9  C40  H18  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
 2P9  H1   O01  C02  109.97  3.000
 2P9  O41  C02  C03  122.66  3.000
 2P9  C03  C02  O01  112.87  3.000
 2P9  O41  C02  O01  124.47  3.000
 2P9  C40  C03  N04  111.59  3.000
 2P9  N04  C03  C02  122.17  3.000
 2P9  C40  C03  C02  126.24  3.000
 2P9  N05  N04  C03  105.23  3.000
 2P9  C14  N05  C06  128.43  3.000
 2P9  C06  N05  N04  118.84  3.000
 2P9  C14  N05  N04  112.70  3.000
 2P9  C13  C06  C07  120.75  3.000
 2P9  C13  C06  N05  119.00  3.000
 2P9  C07  C06  N05  120.25  3.000
 2P9  H2   C07  C08  119.38  3.000
 2P9  H2   C07  C06  121.23  3.000
 2P9  C08  C07  C06  119.39  3.000
 2P9  C10  C08  CL2  120.55  3.000
 2P9  C10  C08  C07  120.19  3.000
 2P9  CL2  C08  C07  119.26  3.000
 2P9  C12  C10  CL   119.56  3.000
 2P9  CL   C10  C08  120.59  3.000
 2P9  C12  C10  C08  119.84  3.000
 2P9  H3   C12  C13  119.92  3.000
 2P9  H3   C12  C10  119.79  3.000
 2P9  C13  C12  C10  120.28  3.000
 2P9  H4   C13  C12  119.95  3.000
 2P9  H4   C13  C06  120.51  3.000
 2P9  C12  C13  C06  119.54  3.000
 2P9  C40  C14  C15  130.96  3.000
 2P9  C15  C14  N05  123.25  3.000
 2P9  C40  C14  N05  105.79  3.000
 2P9  C39  C15  C16  119.27  3.000
 2P9  C16  C15  C14  121.01  3.000
 2P9  C39  C15  C14  119.69  3.000
 2P9  H5   C16  C17  119.41  3.000
 2P9  H5   C16  C15  120.36  3.000
 2P9  C17  C16  C15  120.22  3.000
 2P9  H6   C17  C18  119.64  3.000
 2P9  H6   C17  C16  119.76  3.000
 2P9  C18  C17  C16  120.57  3.000
 2P9  C38  C18  C19  119.75  3.000
 2P9  C19  C18  C17  121.06  3.000
 2P9  C38  C18  C17  118.98  3.000
 2P9  H8   C19  H7   108.20  3.000
 2P9  H8   C19  N20  109.29  3.000
 2P9  H7   C19  N20  106.95  3.000
 2P9  H8   C19  C18  111.52  3.000
 2P9  H7   C19  C18  111.27  3.000
 2P9  N20  C19  C18  109.49  3.000
 2P9  H9   N20  C21  118.33  3.000
 2P9  H9   N20  C19  116.29  3.000
 2P9  C21  N20  C19  124.77  3.000
 2P9  S37  C21  C22  119.31  3.000
 2P9  S37  C21  N20  124.98  3.000
 2P9  C22  C21  N20  115.70  3.000
 2P9  C35  C22  C23  117.69  3.000
 2P9  C23  C22  C21  119.17  3.000
 2P9  C35  C22  C21  123.10  3.000
 2P9  H10  C23  C24  119.80  3.000
 2P9  H10  C23  C22  118.71  3.000
 2P9  C24  C23  C22  121.50  3.000
 2P9  H11  C24  C25  120.72  3.000
 2P9  H11  C24  C23  119.00  3.000
 2P9  C25  C24  C23  120.28  3.000
 2P9  C34  C25  C26  121.01  3.000
 2P9  C26  C25  C24  120.05  3.000
 2P9  C34  C25  C24  118.94  3.000
 2P9  O33  C26  C27  109.82  3.000
 2P9  C27  C26  C25  132.35  3.000
 2P9  O33  C26  C25  117.83  3.000
 2P9  H12  C27  C28  126.68  3.000
 2P9  H12  C27  C26  127.07  3.000
 2P9  C28  C27  C26  106.25  3.000
 2P9  H13  C28  C29  126.90  3.000
 2P9  H13  C28  C27  127.04  3.000
 2P9  C29  C28  C27  106.06  3.000
 2P9  O33  C29  C30  116.64  3.000
 2P9  O33  C29  C28  110.02  3.000
 2P9  C30  C29  C28  133.34  3.000
 2P9  O32  C30  O31  124.87  3.000
 2P9  O31  C30  C29  111.28  3.000
 2P9  O32  C30  C29  123.86  3.000
 2P9  H14  O31  C30  110.08  3.000
 2P9  C29  O33  C26  107.84  3.000
 2P9  H15  C34  C35  119.09  3.000
 2P9  H15  C34  C25  120.84  3.000
 2P9  C35  C34  C25  120.07  3.000
 2P9  CL3  C35  C34  117.47  3.000
 2P9  C34  C35  C22  121.51  3.000
 2P9  CL3  C35  C22  120.99  3.000
 2P9  H16  C38  C39  119.30  3.000
 2P9  H16  C38  C18  120.01  3.000
 2P9  C39  C38  C18  120.65  3.000
 2P9  H17  C39  C38  119.95  3.000
 2P9  H17  C39  C15  119.88  3.000
 2P9  C38  C39  C15  120.13  3.000
 2P9  H18  C40  C14  127.05  3.000
 2P9  H18  C40  C03  128.24  3.000
 2P9  C14  C40  C03  104.68  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
 2P9  CONST_01  N05  C14  C40  C03     0.00   0.0  0
 2P9  CONST_02  C15  C14  C40  C03   180.00   0.0  0
 2P9  CONST_03  C14  N05  N04  C03     0.00   0.0  0
 2P9  CONST_04  C06  N05  N04  C03   180.00   0.0  0
 2P9  CONST_05  C14  C40  C03  N04     0.00   0.0  0
 2P9  CONST_06  C40  C14  N05  N04     0.00   0.0  0
 2P9  CONST_07  C15  C14  N05  N04   180.00   0.0  0
 2P9  CONST_10  C40  C03  N04  N05     0.00   0.0  0
 2P9  CONST_13  C08  C07  C06  N05   180.00   0.0  0
 2P9  CONST_14  C12  C13  C06  N05   180.00   0.0  0
 2P9  CONST_15  C40  C14  N05  C06   180.00   0.0  0
 2P9  CONST_16  C15  C14  N05  C06     0.00   0.0  0
 2P9  CONST_17  C10  C08  C07  C06     0.00   0.0  0
 2P9  CONST_18  C10  C12  C13  C06     0.00   0.0  0
 2P9  CONST_20  C12  C13  C06  C07     0.00   0.0  0
 2P9  CONST_21  C12  C10  C08  C07     0.00   0.0  0
 2P9  CONST_22  C13  C06  C07  C08     0.00   0.0  0
 2P9  CONST_23  C13  C12  C10  C08     0.00   0.0  0
 2P9  CONST_25  C38  C39  C15  C14   180.00   0.0  0
 2P9  CONST_26  C17  C16  C15  C14   180.00   0.0  0
 2P9  CONST_27  C18  C38  C39  C15     0.00   0.0  0
 2P9  CONST_28  C18  C17  C16  C15     0.00   0.0  0
 2P9  CONST_29  C38  C39  C15  C16     0.00   0.0  0
 2P9  CONST_31  C38  C18  C17  C16     0.00   0.0  0
 2P9  CONST_32  C39  C38  C18  C17     0.00   0.0  0
 2P9  CONST_33  C39  C15  C16  C17     0.00   0.0  0
 2P9  CONST_34  C25  C34  C35  C22     0.00   0.0  0
 2P9  CONST_35  C25  C24  C23  C22     0.00   0.0  0
 2P9  CONST_36  C34  C35  C22  C23     0.00   0.0  0
 2P9  CONST_37  C34  C25  C24  C23     0.00   0.0  0
 2P9  CONST_38  C26  C25  C24  C23   180.00   0.0  0
 2P9  CONST_39  C35  C34  C25  C24     0.00   0.0  0
 2P9  CONST_40  O33  C26  C25  C24   180.00   0.0  0
 2P9  CONST_41  C27  C26  C25  C24     0.00   0.0  0
 2P9  CONST_42  C35  C22  C23  C24     0.00   0.0  0
 2P9  CONST_43  C29  O33  C26  C25   180.00   0.0  0
 2P9  CONST_44  C28  C27  C26  C25   180.00   0.0  0
 2P9  CONST_45  C28  C29  O33  C26     0.00   0.0  0
 2P9  CONST_46  C35  C34  C25  C26   180.00   0.0  0
 2P9  CONST_47  C29  C28  C27  C26     0.00   0.0  0
 2P9  CONST_48  O33  C29  C28  C27     0.00   0.0  0
 2P9  CONST_49  C29  O33  C26  C27     0.00   0.0  0
 2P9  CONST_50  C34  C25  C26  C27   180.00   0.0  0
 2P9  CONST_51  O33  C26  C27  C28     0.00   0.0  0
 2P9  CONST_52  C34  C25  C26  O33     0.00   0.0  0
 2P9  CONST_54  C14  C40  C03  C02   180.00   0.0  0
 2P9  CONST_55  N05  N04  C03  C02   180.00   0.0  0
 2P9  CONST_56  CL2  C08  C07  C06   180.00   0.0  0
 2P9  CONST_57  CL   C10  C08  C07   180.00   0.0  0
 2P9  CONST_58  C12  C10  C08  CL2   180.00   0.0  0
 2P9  CONST_59  C13  C12  C10  CL    180.00   0.0  0
 2P9  CONST_60  C19  C18  C17  C16   180.00   0.0  0
 2P9  CONST_61  C39  C38  C18  C19   180.00   0.0  0
 2P9  CONST_62  C34  C35  C22  C21   180.00   0.0  0
 2P9  CONST_63  C24  C23  C22  C21   180.00   0.0  0
 2P9  CONST_64  CL3  C35  C22  C23   180.00   0.0  0
 2P9  CONST_65  CL3  C35  C34  C25   180.00   0.0  0
 2P9  CONST_66  C30  C29  O33  C26   180.00   0.0  0
 2P9  CONST_67  C30  C29  C28  C27   180.00   0.0  0
 2P9  CONST_68  H18  C40  C03  N04   180.00   0.0  0
 2P9  CONST_69  H2   C07  C06  N05     0.00   0.0  0
 2P9  CONST_70  H4   C13  C06  N05     0.00   0.0  0
 2P9  CONST_71  H3   C12  C13  C06   180.00   0.0  0
 2P9  CONST_72  H17  C39  C15  C14     0.00   0.0  0
 2P9  CONST_73  H5   C16  C15  C14     0.00   0.0  0
 2P9  CONST_74  H16  C38  C39  C15   180.00   0.0  0
 2P9  CONST_75  H6   C17  C16  C15   180.00   0.0  0
 2P9  CONST_76  H15  C34  C35  C22   180.00   0.0  0
 2P9  CONST_77  H11  C24  C23  C22   180.00   0.0  0
 2P9  CONST_78  H12  C27  C26  C25     0.00   0.0  0
 2P9  CONST_79  H10  C23  C24  C25   180.00   0.0  0
 2P9  CONST_80  H13  C28  C27  C26   180.00   0.0  0
 2P9  CONST_81  H1   O01  C02  C03   180.00   0.0  0
 2P9  CONST_82  H14  O31  C30  C29   180.00   0.0  0
 2P9  Var_01    C40  C03  C02  O01  -179.68  30.0  2
 2P9  Var_02    N20  C19  C18  C17   103.01  30.0  2
 2P9  Var_03    C35  C22  C21  N20   -60.01  30.0  2
 2P9  Var_04    O32  C30  C29  C28  -179.38  30.0  2
 2P9  Var_05    C21  N20  C19  C18   -77.26  30.0  1
 2P9  Var_06    C22  C21  N20  C19   168.66  30.0  2

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
 2P9  plan-1  C02  0.020
 2P9  plan-1  C03  0.020
 2P9  plan-1  N04  0.020
 2P9  plan-1  N05  0.020
 2P9  plan-1  C06  0.020
 2P9  plan-1  C14  0.020
 2P9  plan-1  C15  0.020
 2P9  plan-1  C40  0.020
 2P9  plan-1  H18  0.020
 2P9  plan-2  N20  0.020
 2P9  plan-2  C21  0.020
 2P9  plan-2  C22  0.020
 2P9  plan-2  S37  0.020
 2P9  plan-3  C25  0.020
 2P9  plan-3  C26  0.020
 2P9  plan-3  C27  0.020
 2P9  plan-3  C28  0.020
 2P9  plan-3  C29  0.020
 2P9  plan-3  C30  0.020
 2P9  plan-3  O33  0.020
 2P9  plan-3  H12  0.020
 2P9  plan-3  H13  0.020
 2P9  plan-4  N05  0.020
 2P9  plan-4  C06  0.020
 2P9  plan-4  C07  0.020
 2P9  plan-4  C08  0.020
 2P9  plan-4  CL2  0.020
 2P9  plan-4  C10  0.020
 2P9  plan-4  CL   0.020
 2P9  plan-4  C12  0.020
 2P9  plan-4  C13  0.020
 2P9  plan-4  H2   0.020
 2P9  plan-4  H3   0.020
 2P9  plan-4  H4   0.020
 2P9  plan-5  C21  0.020
 2P9  plan-5  C22  0.020
 2P9  plan-5  C23  0.020
 2P9  plan-5  C24  0.020
 2P9  plan-5  C25  0.020
 2P9  plan-5  C26  0.020
 2P9  plan-5  C34  0.020
 2P9  plan-5  C35  0.020
 2P9  plan-5  CL3  0.020
 2P9  plan-5  H10  0.020
 2P9  plan-5  H11  0.020
 2P9  plan-5  H15  0.020
 2P9  plan-6  C14  0.020
 2P9  plan-6  C15  0.020
 2P9  plan-6  C16  0.020
 2P9  plan-6  C17  0.020
 2P9  plan-6  C18  0.020
 2P9  plan-6  C19  0.020
 2P9  plan-6  C38  0.020
 2P9  plan-6  C39  0.020
 2P9  plan-6  H5   0.020
 2P9  plan-6  H6   0.020
 2P9  plan-6  H16  0.020
 2P9  plan-6  H17  0.020
 2P9  plan-7  O01  0.020
 2P9  plan-7  C02  0.020
 2P9  plan-7  C03  0.020
 2P9  plan-7  O41  0.020
 2P9  plan-7  H1   0.020
 2P9  plan-8  C29  0.020
 2P9  plan-8  C30  0.020
 2P9  plan-8  O31  0.020
 2P9  plan-8  O32  0.020
 2P9  plan-8  H14  0.020

