# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 01:32:47 2020
#   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  57  41  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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   OC    -1  -0.597    6.7409  -5.4054   0.9985
 2P9  C02  C   C      0   0.371    5.6439  -5.0458   1.4589
 2P9  C03  C   CR5    0   0.093    5.1612  -3.6651   1.0847
 2P9  N04  N   N      0  -0.282    5.8575  -2.8642   0.3010
 2P9  N05  N   NR5    0  -0.457    5.1364  -1.7476   0.1889
 2P9  C06  C   CR6    0   0.319    5.6646  -0.6646  -0.5407
 2P9  C07  C   CR16   0  -0.228    5.6306   0.6158  -0.0078
 2P9  C08  C   CR6    0   0.011    6.1387   1.6745  -0.7424
 2P9  CL2  CL  CL     0  -0.087    6.0797   3.2589  -0.0744
 2P9  C10  C   CR6    0  -0.009    6.7031   1.4548  -1.9941
 2P9  CL   CL  CL     0  -0.089    7.3440   2.7614  -2.9105
 2P9  C12  C   CR16   0  -0.216    6.7530   0.1672  -2.5072
 2P9  C13  C   CR16   0  -0.274    6.2308  -0.8922  -1.7881
 2P9  C14  C   CR5    0   0.420    3.9670  -1.8112   0.8908
 2P9  C15  C   CR6    0   0.026    2.9436  -0.7638   0.8950
 2P9  C16  C   CR16   0  -0.264    2.5248  -0.1474  -0.2843
 2P9  C17  C   CR16   0  -0.266    1.5471   0.8324  -0.2528
 2P9  C18  C   CR6    0   0.045    0.9616   1.2155   0.9501
 2P9  C19  C   CH2    0  -0.326   -0.1091   2.2673   0.9741
 2P9  N20  N   NH1    0  -0.524   -1.4197   1.6523   0.8529
 2P9  C21  C   C      0   0.143   -2.5470   2.3363   0.7918
 2P9  C22  C   CR6    0   0.076   -3.7676   1.5137   0.5933
 2P9  C23  C   CR16   0  -0.262   -3.9794   0.8953  -0.6354
 2P9  C24  C   CR16   0  -0.280   -5.1287   0.1682  -0.8878
 2P9  C25  C   CR6    0  -0.005   -6.1045   0.0286   0.1007
 2P9  C26  C   CR5    0   0.396   -7.3267  -0.7172  -0.1348
 2P9  C27  C   CR15   0  -0.371   -8.4166  -0.9782   0.6444
 2P9  C28  C   CR15   0  -0.337   -9.2944  -1.7548  -0.1537
 2P9  C29  C   CR5    0   0.186   -8.6856  -1.9167  -1.3602
 2P9  C30  C   C      0   0.337   -9.1084  -2.6337  -2.6095
 2P9  O31  O   OC    -1  -0.594   -8.3101  -2.6146  -3.5613
 2P9  O32  O   O      0  -0.590  -10.2275  -3.1734  -2.5458
 2P9  O33  O   O      0  -0.431   -7.4906  -1.2861  -1.3434
 2P9  C34  C   CR16   0  -0.270   -5.8880   0.6250   1.3452
 2P9  C35  C   CR6    0  -0.060   -4.7393   1.3554   1.5784
 2P9  CL3  CL  CL     0  -0.112   -4.5095   2.0500   3.1449
 2P9  S37  S   S1     0  -0.322   -2.6386   3.9903   0.8500
 2P9  C38  C   CR16   0  -0.267    1.3671   0.5888   2.1235
 2P9  C39  C   CR16   0  -0.276    2.3495  -0.3887   2.0987
 2P9  C40  C   CR15   0  -0.559    3.9624  -3.0466   1.4892
 2P9  O41  O   O      0  -0.593    4.8774  -5.6879   2.2017
 2P9  H2   H   HCR6   0   0.307    5.2232   0.7993   0.9765
 2P9  H3   H   HCR6   0   0.297    7.1923  -0.0066  -3.4795
 2P9  H4   H   HCR6   0   0.288    6.2628  -1.8907  -2.2005
 2P9  H5   H   HCR6   0   0.264    2.9512  -0.4392  -1.2351
 2P9  H6   H   HCR6   0   0.262    1.2355   1.3030  -1.1774
 2P9  H7   H   HCH2   0   0.273   -0.0721   2.8449   1.9009
 2P9  H8   H   HCH2   0   0.273    0.0228   2.9767   0.1544
 2P9  H9   H   HNH1   0   0.425   -1.4663   0.6430   0.8209
 2P9  H10  H   HCR6   0   0.278   -3.2356   1.0000  -1.4144
 2P9  H11  H   HCR6   0   0.267   -5.2562  -0.2849  -1.8611
 2P9  H12  H   HCR5   0   0.264   -8.5773  -0.6551   1.6605
 2P9  H13  H   HCR5   0   0.262  -10.2578  -2.1441   0.1309
 2P9  H15  H   HCR6   0   0.276   -6.6166   0.5190   2.1378
 2P9  H16  H   HCR6   0   0.262    0.9235   0.8747   3.0696
 2P9  H17  H   HCR6   0   0.261    2.6703  -0.8509   3.0234
 2P9  H18  H   HCR5   0   0.267    3.1807  -3.4630   2.1017

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  deloc     1.246  0.020  1.246
 2P9  C02  O01  deloc     1.243  0.020  1.243
 2P9  C02  C03  single    1.510  0.020  1.510
 2P9  C03  C40  aromatic  1.408  0.020  1.408
 2P9  C03  N04  aromatic  1.319  0.020  1.319
 2P9  C40  C14  aromatic  1.373  0.020  1.373
 2P9  O32  C30  deloc     1.244  0.020  1.244
 2P9  O31  C30  deloc     1.242  0.020  1.242
 2P9  C30  C29  single    1.501  0.020  1.501
 2P9  N04  N05  aromatic  1.334  0.020  1.334
 2P9  C39  C38  aromatic  1.386  0.020  1.386
 2P9  C39  C15  aromatic  1.394  0.020  1.394
 2P9  C14  N05  aromatic  1.365  0.020  1.365
 2P9  C14  C15  single    1.464  0.020  1.464
 2P9  C38  C18  aromatic  1.391  0.020  1.391
 2P9  N05  C06  single    1.409  0.020  1.409
 2P9  C15  C16  aromatic  1.395  0.020  1.395
 2P9  CL3  C35  single    1.729  0.020  1.729
 2P9  C29  O33  aromatic  1.351  0.020  1.351
 2P9  C29  C28  aromatic  1.361  0.020  1.361
 2P9  O33  C26  aromatic  1.346  0.020  1.346
 2P9  C34  C35  aromatic  1.381  0.020  1.381
 2P9  C34  C25  aromatic  1.397  0.020  1.397
 2P9  C35  C22  aromatic  1.393  0.020  1.393
 2P9  C18  C19  single    1.501  0.020  1.501
 2P9  C18  C17  aromatic  1.392  0.020  1.392
 2P9  C28  C27  aromatic  1.418  0.020  1.418
 2P9  C26  C25  single    1.451  0.020  1.451
 2P9  C26  C27  aromatic  1.365  0.020  1.365
 2P9  C16  C17  aromatic  1.384  0.020  1.384
 2P9  C06  C07  aromatic  1.387  0.020  1.387
 2P9  C06  C13  aromatic  1.389  0.020  1.389
 2P9  N20  C19  single    1.453  0.020  1.453
 2P9  N20  C21  single    1.320  0.020  1.320
 2P9  C25  C24  aromatic  1.396  0.020  1.396
 2P9  C07  C08  aromatic  1.385  0.020  1.385
 2P9  C22  C21  single    1.485  0.020  1.485
 2P9  C22  C23  aromatic  1.392  0.020  1.392
 2P9  C13  C12  aromatic  1.383  0.020  1.383
 2P9  C21  S37  double    1.658  0.020  1.658
 2P9  C24  C23  aromatic  1.383  0.020  1.383
 2P9  C08  CL2  single    1.720  0.020  1.720
 2P9  C08  C10  aromatic  1.391  0.020  1.391
 2P9  C12  C10  aromatic  1.387  0.020  1.387
 2P9  C10  CL   single    1.720  0.020  1.720
 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  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  O41  C02  C03  115.00  3.000
 2P9  C03  C02  O01  117.06  3.000
 2P9  O41  C02  O01  127.95  3.000
 2P9  C40  C03  N04  110.69  3.000
 2P9  N04  C03  C02  122.26  3.000
 2P9  C40  C03  C02  127.05  3.000
 2P9  N05  N04  C03  105.83  3.000
 2P9  C14  N05  C06  128.55  3.000
 2P9  C06  N05  N04  118.98  3.000
 2P9  C14  N05  N04  112.38  3.000
 2P9  C13  C06  C07  120.42  3.000
 2P9  C13  C06  N05  119.48  3.000
 2P9  C07  C06  N05  120.09  3.000
 2P9  H2   C07  C08  119.43  3.000
 2P9  H2   C07  C06  121.04  3.000
 2P9  C08  C07  C06  119.52  3.000
 2P9  C10  C08  CL2  120.59  3.000
 2P9  C10  C08  C07  120.36  3.000
 2P9  CL2  C08  C07  119.04  3.000
 2P9  C12  C10  CL   119.65  3.000
 2P9  CL   C10  C08  120.72  3.000
 2P9  C12  C10  C08  119.62  3.000
 2P9  H3   C12  C13  119.87  3.000
 2P9  H3   C12  C10  119.78  3.000
 2P9  C13  C12  C10  120.35  3.000
 2P9  H4   C13  C12  119.88  3.000
 2P9  H4   C13  C06  120.42  3.000
 2P9  C12  C13  C06  119.70  3.000
 2P9  C40  C14  C15  129.80  3.000
 2P9  C15  C14  N05  124.52  3.000
 2P9  C40  C14  N05  105.60  3.000
 2P9  C39  C15  C16  118.89  3.000
 2P9  C16  C15  C14  121.56  3.000
 2P9  C39  C15  C14  119.53  3.000
 2P9  H5   C16  C17  119.28  3.000
 2P9  H5   C16  C15  120.35  3.000
 2P9  C17  C16  C15  120.37  3.000
 2P9  H6   C17  C18  119.82  3.000
 2P9  H6   C17  C16  119.42  3.000
 2P9  C18  C17  C16  120.77  3.000
 2P9  C38  C18  C19  120.68  3.000
 2P9  C19  C18  C17  120.45  3.000
 2P9  C38  C18  C17  118.86  3.000
 2P9  H8   C19  H7   106.81  3.000
 2P9  H8   C19  N20  108.74  3.000
 2P9  H7   C19  N20  108.97  3.000
 2P9  H8   C19  C18  110.91  3.000
 2P9  H7   C19  C18  111.09  3.000
 2P9  N20  C19  C18  110.21  3.000
 2P9  H9   N20  C21  118.46  3.000
 2P9  H9   N20  C19  117.83  3.000
 2P9  C21  N20  C19  123.71  3.000
 2P9  S37  C21  C22  120.79  3.000
 2P9  S37  C21  N20  124.24  3.000
 2P9  C22  C21  N20  114.90  3.000
 2P9  C35  C22  C23  117.89  3.000
 2P9  C23  C22  C21  119.29  3.000
 2P9  C35  C22  C21  122.80  3.000
 2P9  H10  C23  C24  119.38  3.000
 2P9  H10  C23  C22  119.20  3.000
 2P9  C24  C23  C22  121.41  3.000
 2P9  H11  C24  C25  120.87  3.000
 2P9  H11  C24  C23  118.85  3.000
 2P9  C25  C24  C23  120.28  3.000
 2P9  C34  C25  C26  119.64  3.000
 2P9  C26  C25  C24  121.69  3.000
 2P9  C34  C25  C24  118.67  3.000
 2P9  O33  C26  C27  109.55  3.000
 2P9  C27  C26  C25  132.71  3.000
 2P9  O33  C26  C25  117.75  3.000
 2P9  H12  C27  C28  127.03  3.000
 2P9  H12  C27  C26  126.84  3.000
 2P9  C28  C27  C26  106.13  3.000
 2P9  H13  C28  C29  126.24  3.000
 2P9  H13  C28  C27  127.07  3.000
 2P9  C29  C28  C27  106.69  3.000
 2P9  O33  C29  C30  118.84  3.000
 2P9  O33  C29  C28  109.21  3.000
 2P9  C30  C29  C28  131.95  3.000
 2P9  O32  C30  O31  128.61  3.000
 2P9  O31  C30  C29  116.69  3.000
 2P9  O32  C30  C29  114.70  3.000
 2P9  C29  O33  C26  108.43  3.000
 2P9  H15  C34  C35  119.23  3.000
 2P9  H15  C34  C25  120.43  3.000
 2P9  C35  C34  C25  120.34  3.000
 2P9  CL3  C35  C34  118.43  3.000
 2P9  C34  C35  C22  121.40  3.000
 2P9  CL3  C35  C22  120.17  3.000
 2P9  H16  C38  C39  119.47  3.000
 2P9  H16  C38  C18  119.90  3.000
 2P9  C39  C38  C18  120.62  3.000
 2P9  H17  C39  C38  119.73  3.000
 2P9  H17  C39  C15  119.77  3.000
 2P9  C38  C39  C15  120.49  3.000
 2P9  H18  C40  C14  126.76  3.000
 2P9  H18  C40  C03  127.69  3.000
 2P9  C14  C40  C03  105.50  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     0.00   0.0  0
 2P9  CONST_41  C27  C26  C25  C24   180.00   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     0.00   0.0  0
 2P9  CONST_51  O33  C26  C27  C28     0.00   0.0  0
 2P9  CONST_52  C34  C25  C26  O33   180.00   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  Var_01    C40  C03  C02  O01  -179.68  30.0  2
 2P9  Var_02    N20  C19  C18  C17    91.11  30.0  2
 2P9  Var_03    C35  C22  C21  N20   111.23  30.0  2
 2P9  Var_04    O32  C30  C29  C28     0.79  30.0  2
 2P9  Var_05    C21  N20  C19  C18  -177.25  30.0  2
 2P9  Var_06    C22  C21  N20  C19   176.74  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-8  C29  0.020
 2P9  plan-8  C30  0.020
 2P9  plan-8  O31  0.020
 2P9  plan-8  O32  0.020

