# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 09:32:00 2022
#   Inital geometry file: a 141 line input string
#   Ligand name: methyl (~{Z})-4-[4-[(4-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)\C(O)=C\C(=O)C1(CCN(CC1)Cc2ccccc2F)Cc3ccc(Cl)cc3
#
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
 IA3  IA3  "methyl (Z)-4-(4-(4-chlorobenzyl)-1-(2-fluorobenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate"  ligand  56  31  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IA3
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
 IA3  C1   C   CH3   0  -0.428  21.4353  -0.8635   0.3069
 IA3  C3   C   C     0   0.570  19.7658  -2.3287   1.0551
 IA3  C5   C   C     0   0.252  18.6695  -3.2589   0.6184
 IA3  C7   C   C1    0  -0.452  17.7683  -3.6933   1.5289
 IA3  C8   C   C     0   0.461  16.5923  -4.4205   1.0888
 IA3  C10  C   CT    0  -0.206  15.3689  -4.5148   1.9983
 IA3  C11  C   CH2   0  -0.481  14.4728  -3.2936   1.6176
 IA3  C12  C   CR6   0   0.109  15.2488  -2.0188   1.4337
 IA3  C13  C   CR16  0  -0.300  15.6861  -1.2704   2.5246
 IA3  C14  C   CR16  0  -0.196  16.5636  -0.2095   2.3637
 IA3  C15  C   CR6   0  -0.057  16.9996   0.1166   1.0894
 IA3  C17  C   CR16  0  -0.196  16.5294  -0.5640  -0.0220
 IA3  C18  C   CR16  0  -0.304  15.6515  -1.6211   0.1605
 IA3  C19  C   CH2   0  -0.419  14.5907  -5.8068   1.7344
 IA3  C20  C   CH2   0  -0.292  15.3473  -7.0393   2.2060
 IA3  C23  C   CR6   0  -0.091  16.4742  -8.2243   5.5565
 IA3  C24  C   CR6   0   0.510  17.6682  -8.0039   6.2241
 IA3  C26  C   CR16  0  -0.403  17.7808  -8.0423   7.6024
 IA3  C27  C   CR16  0  -0.248  16.6485  -8.3085   8.3567
 IA3  C28  C   CR16  0  -0.257  15.4298  -8.5284   7.7263
 IA3  C29  C   CR16  0  -0.268  15.3528  -8.4824   6.3433
 IA3  C30  C   CH2   0  -0.280  16.4666  -5.7688   3.8989
 IA3  C31  C   CH2   0  -0.453  15.7197  -4.5106   3.4876
 IA3  F25  F   F     0  -0.314  18.7749  -7.7279   5.5098
 IA3  N21  N   NT    0  -0.407  15.6804  -6.9553   3.6172
 IA3  O2   O   O2    0  -0.439  20.3871  -1.7956   0.0283
 IA3  O4   O   O     0  -0.419  20.0127  -2.1059   2.2116
 IA3  O6   O   OH1   0  -0.585  18.6397  -3.5377  -0.6655
 IA3  O9   O   O     0  -0.468  16.5250  -4.8434  -0.0678
 IA3  CL1  CL  CL    0  -0.128  18.1494   1.3998   0.8834
 IA3  H1   H   HCH3  0   0.258  21.8063  -0.5380  -0.6599
 IA3  H2   H   HCH3  0   0.242  21.0580  -0.0051   0.8614
 IA3  H3   H   HCH3  0   0.246  22.2416  -1.3338   0.8683
 IA3  H4   H   H     0   0.285  17.8830  -3.3857   2.5541
 IA3  H5   H   HCH2  0   0.264  13.7168  -3.1837   2.3989
 IA3  H6   H   HCH2  0   0.263  13.9464  -3.5337   0.6913
 IA3  H7   H   HCR6  0   0.263  15.3581  -1.5281   3.5239
 IA3  H8   H   HCR6  0   0.277  16.9116   0.3465   3.2237
 IA3  H9   H   HCR6  0   0.279  16.8516  -0.2863  -1.0166
 IA3  H10  H   HCR6  0   0.263  15.3008  -2.1658  -0.7078
 IA3  H11  H   HCH2  0   0.240  13.6392  -5.7419   2.2701
 IA3  H12  H   HCH2  0   0.246  14.3508  -5.9096   0.6756
 IA3  H13  H   HCH2  0   0.242  14.7241  -7.9232   2.0489
 IA3  H14  H   HCH2  0   0.197  16.2500  -7.1818   1.5869
 IA3  H15  H   HCH2  0   0.254  15.7365  -9.0175   3.7371
 IA3  H16  H   HCH2  0   0.222  17.3272  -8.2979   3.5756
 IA3  H17  H   HCR6  0   0.275  18.7390  -7.8638   8.0731
 IA3  H18  H   HCR6  0   0.264  16.7215  -8.3432   9.4356
 IA3  H19  H   HCR6  0   0.257  14.5441  -8.7368   8.3115
 IA3  H20  H   HCR6  0   0.259  14.4034  -8.6548   5.8505
 IA3  H21  H   HCH2  0   0.197  17.4510  -5.8083   3.3985
 IA3  H22  H   HCH2  0   0.249  16.6658  -5.7163   4.9709
 IA3  H23  H   HCH2  0   0.252  16.2953  -3.6337   3.7852
 IA3  H24  H   HCH2  0   0.249  14.7833  -4.4624   4.0505
 IA3  H26  H   HOH1  0   0.484  17.8608  -4.1373  -0.7994
 IA3  C22  C   CH2   0  -0.340  16.3467  -8.1690   4.0577

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
 IA3  O6   C5   single    1.314  0.020  1.314
 IA3  C1   O2   single    1.430  0.020  1.430
 IA3  O2   C3   single    1.313  0.020  1.313
 IA3  C5   C3   single    1.503  0.020  1.503
 IA3  C5   C7   double    1.353  0.020  1.353
 IA3  O9   C8   double    1.233  0.020  1.233
 IA3  C17  C18  aromatic  1.386  0.020  1.386
 IA3  C17  C15  aromatic  1.385  0.020  1.385
 IA3  C3   O4   double    1.203  0.020  1.203
 IA3  C18  C12  aromatic  1.393  0.020  1.393
 IA3  C8   C7   single    1.451  0.020  1.451
 IA3  C8   C10  single    1.527  0.020  1.527
 IA3  CL1  C15  single    1.735  0.020  1.735
 IA3  C15  C14  aromatic  1.386  0.020  1.386
 IA3  C12  C11  single    1.504  0.020  1.504
 IA3  C12  C13  aromatic  1.393  0.020  1.393
 IA3  C11  C10  single    1.562  0.020  1.562
 IA3  C10  C19  single    1.531  0.020  1.531
 IA3  C10  C31  single    1.530  0.020  1.530
 IA3  C19  C20  single    1.521  0.020  1.521
 IA3  C20  N21  single    1.452  0.020  1.452
 IA3  C14  C13  aromatic  1.386  0.020  1.386
 IA3  C31  C30  single    1.520  0.020  1.520
 IA3  N21  C30  single    1.451  0.020  1.451
 IA3  N21  C22  single    1.453  0.020  1.453
 IA3  C22  C23  single    1.505  0.020  1.505
 IA3  C23  C29  aromatic  1.394  0.020  1.394
 IA3  C23  C24  aromatic  1.386  0.020  1.386
 IA3  C29  C28  aromatic  1.386  0.020  1.386
 IA3  F25  C24  single    1.346  0.020  1.346
 IA3  C24  C26  aromatic  1.383  0.020  1.383
 IA3  C28  C27  aromatic  1.390  0.020  1.390
 IA3  C26  C27  aromatic  1.386  0.020  1.386
 IA3  C1   H1   single    0.970  0.020  1.090
 IA3  C1   H2   single    0.970  0.020  1.090
 IA3  C1   H3   single    0.970  0.020  1.090
 IA3  C7   H4   single    0.930  0.020  1.080
 IA3  C11  H5   single    0.970  0.020  1.090
 IA3  C11  H6   single    0.970  0.020  1.090
 IA3  C13  H7   single    0.930  0.020  1.080
 IA3  C14  H8   single    0.930  0.020  1.080
 IA3  C17  H9   single    0.930  0.020  1.080
 IA3  C18  H10  single    0.930  0.020  1.080
 IA3  C19  H11  single    0.970  0.020  1.090
 IA3  C19  H12  single    0.970  0.020  1.090
 IA3  C20  H13  single    0.970  0.020  1.090
 IA3  C20  H14  single    0.970  0.020  1.090
 IA3  C22  H15  single    0.970  0.020  1.090
 IA3  C22  H16  single    0.970  0.020  1.090
 IA3  C26  H17  single    0.930  0.020  1.080
 IA3  C27  H18  single    0.930  0.020  1.080
 IA3  C28  H19  single    0.930  0.020  1.080
 IA3  C29  H20  single    0.930  0.020  1.080
 IA3  C30  H21  single    0.970  0.020  1.090
 IA3  C30  H22  single    0.970  0.020  1.090
 IA3  C31  H23  single    0.970  0.020  1.090
 IA3  C31  H24  single    0.970  0.020  1.090
 IA3  O6   H26  single    0.850  0.020  0.980

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
 IA3  H3   C1   H2   109.52  3.000
 IA3  H3   C1   H1   109.61  3.000
 IA3  H2   C1   H1   109.60  3.000
 IA3  H3   C1   O2   111.20  3.000
 IA3  H2   C1   O2   111.03  3.000
 IA3  H1   C1   O2   105.81  3.000
 IA3  O4   C3   O2   125.40  3.000
 IA3  O4   C3   C5   122.93  3.000
 IA3  O2   C3   C5   111.67  3.000
 IA3  O6   C5   C7   125.05  3.000
 IA3  C7   C5   C3   119.29  3.000
 IA3  O6   C5   C3   115.59  3.000
 IA3  H4   C7   C8   121.23  3.000
 IA3  H4   C7   C5   118.57  3.000
 IA3  C8   C7   C5   119.78  3.000
 IA3  O9   C8   C10  119.58  3.000
 IA3  C10  C8   C7   119.97  3.000
 IA3  O9   C8   C7   120.03  3.000
 IA3  C31  C10  C19  106.66  3.000
 IA3  C31  C10  C11  111.51  3.000
 IA3  C19  C10  C11  109.04  3.000
 IA3  C31  C10  C8   113.31  3.000
 IA3  C19  C10  C8   110.89  3.000
 IA3  C11  C10  C8   105.44  3.000
 IA3  H6   C11  H5   107.16  3.000
 IA3  H6   C11  C12  109.35  3.000
 IA3  H5   C11  C12  111.05  3.000
 IA3  H6   C11  C10  108.14  3.000
 IA3  H5   C11  C10  107.54  3.000
 IA3  C12  C11  C10  113.37  3.000
 IA3  C18  C12  C13  118.13  3.000
 IA3  C13  C12  C11  121.44  3.000
 IA3  C18  C12  C11  120.19  3.000
 IA3  H7   C13  C14  118.75  3.000
 IA3  H7   C13  C12  119.98  3.000
 IA3  C14  C13  C12  121.26  3.000
 IA3  H8   C14  C15  120.60  3.000
 IA3  H8   C14  C13  120.32  3.000
 IA3  C15  C14  C13  119.08  3.000
 IA3  CL1  C15  C17  119.53  3.000
 IA3  CL1  C15  C14  119.45  3.000
 IA3  C17  C15  C14  121.02  3.000
 IA3  H9   C17  C18  120.36  3.000
 IA3  H9   C17  C15  120.69  3.000
 IA3  C18  C17  C15  118.94  3.000
 IA3  H10  C18  C17  118.88  3.000
 IA3  H10  C18  C12  119.69  3.000
 IA3  C17  C18  C12  121.40  3.000
 IA3  H12  C19  H11  106.84  3.000
 IA3  H12  C19  C20  109.52  3.000
 IA3  H11  C19  C20  109.20  3.000
 IA3  H12  C19  C10  111.02  3.000
 IA3  H11  C19  C10  107.91  3.000
 IA3  C20  C19  C10  112.18  3.000
 IA3  H14  C20  H13  106.34  3.000
 IA3  H14  C20  N21  111.40  3.000
 IA3  H13  C20  N21  108.49  3.000
 IA3  H14  C20  C19  109.72  3.000
 IA3  H13  C20  C19  109.09  3.000
 IA3  N21  C20  C19  111.62  3.000
 IA3  C29  C23  C24  116.79  3.000
 IA3  C24  C23  C22  123.16  3.000
 IA3  C29  C23  C22  120.05  3.000
 IA3  F25  C24  C26  117.88  3.000
 IA3  C26  C24  C23  123.08  3.000
 IA3  F25  C24  C23  119.04  3.000
 IA3  H17  C26  C27  121.20  3.000
 IA3  H17  C26  C24  120.05  3.000
 IA3  C27  C26  C24  118.75  3.000
 IA3  H18  C27  C28  120.43  3.000
 IA3  H18  C27  C26  119.58  3.000
 IA3  C28  C27  C26  119.99  3.000
 IA3  H19  C28  C29  120.05  3.000
 IA3  H19  C28  C27  120.21  3.000
 IA3  C29  C28  C27  119.74  3.000
 IA3  H20  C29  C28  119.82  3.000
 IA3  H20  C29  C23  118.53  3.000
 IA3  C28  C29  C23  121.65  3.000
 IA3  H22  C30  H21  106.49  3.000
 IA3  H22  C30  N21  109.20  3.000
 IA3  H21  C30  N21  111.44  3.000
 IA3  H22  C30  C31  108.40  3.000
 IA3  H21  C30  C31  110.17  3.000
 IA3  N21  C30  C31  110.98  3.000
 IA3  H24  C31  H23  106.02  3.000
 IA3  H24  C31  C30  108.54  3.000
 IA3  H23  C31  C30  109.42  3.000
 IA3  H24  C31  C10  107.75  3.000
 IA3  H23  C31  C10  112.89  3.000
 IA3  C30  C31  C10  111.95  3.000
 IA3  C30  N21  C22  112.07  3.000
 IA3  C22  N21  C20  110.58  3.000
 IA3  C30  N21  C20  111.12  3.000
 IA3  C3   O2   C1   117.32  3.000
 IA3  H26  O6   C5   106.14  3.000
 IA3  H16  C22  H15  106.14  3.000
 IA3  H16  C22  N21  111.94  3.000
 IA3  H15  C22  N21  107.67  3.000
 IA3  H16  C22  C23  110.89  3.000
 IA3  H15  C22  C23  108.11  3.000
 IA3  N21  C22  C23  111.80  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
 IA3  CONST_01  C15  C17  C18  C12     0.00   0.0  0
 IA3  CONST_02  C15  C14  C13  C12     0.00   0.0  0
 IA3  CONST_03  C17  C18  C12  C13     0.00   0.0  0
 IA3  CONST_04  C17  C15  C14  C13     0.00   0.0  0
 IA3  CONST_05  C18  C17  C15  C14     0.00   0.0  0
 IA3  CONST_06  C18  C12  C13  C14     0.00   0.0  0
 IA3  CONST_07  C27  C28  C29  C23     0.00   0.0  0
 IA3  CONST_08  C27  C26  C24  C23     0.00   0.0  0
 IA3  CONST_09  C28  C29  C23  C24     0.00   0.0  0
 IA3  CONST_10  C28  C27  C26  C24     0.00   0.0  0
 IA3  CONST_11  C29  C23  C24  C26     0.00   0.0  0
 IA3  CONST_12  C29  C28  C27  C26     0.00   0.0  0
 IA3  CONST_13  C17  C18  C12  C11   180.00   0.0  0
 IA3  CONST_14  C14  C13  C12  C11   180.00   0.0  0
 IA3  CONST_15  CL1  C15  C14  C13   180.00   0.0  0
 IA3  CONST_16  CL1  C15  C17  C18   180.00   0.0  0
 IA3  CONST_17  C28  C29  C23  C22   180.00   0.0  0
 IA3  CONST_18  C26  C24  C23  C22   180.00   0.0  0
 IA3  CONST_19  F25  C24  C26  C27   180.00   0.0  0
 IA3  CONST_20  F25  C24  C23  C29   180.00   0.0  0
 IA3  CONST_21  H9   C17  C18  C12   180.00   0.0  0
 IA3  CONST_22  H8   C14  C13  C12   180.00   0.0  0
 IA3  CONST_23  H10  C18  C12  C13   180.00   0.0  0
 IA3  CONST_24  H9   C17  C15  C14   180.00   0.0  0
 IA3  CONST_25  H10  C18  C17  C15   180.00   0.0  0
 IA3  CONST_26  H7   C13  C14  C15   180.00   0.0  0
 IA3  CONST_27  H8   C14  C15  C17   180.00   0.0  0
 IA3  CONST_28  H7   C13  C12  C18   180.00   0.0  0
 IA3  CONST_29  H19  C28  C29  C23   180.00   0.0  0
 IA3  CONST_30  H17  C26  C24  C23   180.00   0.0  0
 IA3  CONST_31  H20  C29  C23  C24   180.00   0.0  0
 IA3  CONST_32  H18  C27  C26  C24   180.00   0.0  0
 IA3  CONST_33  H19  C28  C27  C26   180.00   0.0  0
 IA3  CONST_34  H20  C29  C28  C27   180.00   0.0  0
 IA3  CONST_35  H17  C26  C27  C28   180.00   0.0  0
 IA3  CONST_36  H18  C27  C28  C29   180.00   0.0  0
 IA3  Var_01    N21  C20  C19  C10    56.76  30.0  1
 IA3  Var_02    N21  C30  C31  C10   -58.74  30.0  1
 IA3  Var_03    C30  N21  C20  C19   -57.53  30.0  1
 IA3  Var_04    C31  C30  N21  C20    58.37  30.0  1
 IA3  Var_05    C18  C12  C11  C10    95.83  30.0  2
 IA3  Var_06    C13  C12  C11  C10   -78.37  30.0  2
 IA3  Var_07    C22  N21  C20  C19   177.36  30.0  1
 IA3  Var_08    C23  C22  N21  C20  -169.34  30.0  3
 IA3  Var_09    C31  C30  N21  C22  -177.36  30.0  1
 IA3  Var_10    C30  N21  C22  C23    66.09  30.0  3
 IA3  Var_11    N21  C22  C23  C24  -105.31  30.0  3
 IA3  Var_12    N21  C22  C23  C29    73.45  30.0  3
 IA3  Var_13    H13  C20  C19  C10   176.64  30.0  1
 IA3  Var_14    H14  C20  C19  C10   -67.23  30.0  1
 IA3  Var_15    H21  C30  C31  C10    65.18  30.0  1
 IA3  Var_16    H22  C30  C31  C10  -178.66  30.0  1
 IA3  Var_17    H21  C30  N21  C20   -64.82  30.0  1
 IA3  Var_18    H22  C30  N21  C20   177.81  30.0  1
 IA3  Var_19    H13  C20  N21  C30  -177.77  30.0  1
 IA3  Var_20    H14  C20  N21  C30    65.51  30.0  1
 IA3  Var_21    H11  C19  C20  N21   -62.82  30.0  1
 IA3  Var_22    H12  C19  C20  N21  -179.50  30.0  1
 IA3  Var_23    H23  C31  C30  N21   175.33  30.0  1
 IA3  Var_24    H24  C31  C30  N21    60.06  30.0  1
 IA3  Var_25    H5   C11  C12  C13    42.82  30.0  2
 IA3  Var_26    H6   C11  C12  C13   160.88  30.0  2
 IA3  Var_27    H5   C11  C12  C18  -142.97  30.0  2
 IA3  Var_28    H6   C11  C12  C18   -24.92  30.0  2
 IA3  Var_29    H15  C22  N21  C20   -50.74  30.0  3
 IA3  Var_30    H16  C22  N21  C20    65.55  30.0  3
 IA3  Var_31    H13  C20  N21  C22    57.12  30.0  1
 IA3  Var_32    H14  C20  N21  C22   -59.61  30.0  1
 IA3  Var_33    H21  C30  N21  C22    59.45  30.0  1
 IA3  Var_34    H22  C30  N21  C22   -57.92  30.0  1
 IA3  Var_35    H15  C22  C23  C24   136.34  30.0  3
 IA3  Var_36    H16  C22  C23  C24    20.37  30.0  3
 IA3  Var_37    H15  C22  C23  C29   -44.89  30.0  3
 IA3  Var_38    H16  C22  C23  C29  -160.86  30.0  3
 IA3  Var_39    H15  C22  N21  C30  -175.31  30.0  3
 IA3  Var_40    H16  C22  N21  C30   -59.02  30.0  3
 IA3  Var_41    C10  C8   C7   C5   -159.92  30.0  2
 IA3  Var_42    H4   C7   C8   C10    12.56  30.0  2
 IA3  Var_43    C8   C7   C5   C3    170.55   0.0  2
 IA3  Var_44    O6   C5   C7   C8     -6.20   0.0  2
 IA3  Var_45    C5   C3   O2   C1    178.56  30.0  3
 IA3  Var_46    O4   C3   O2   C1     -0.63  30.0  3
 IA3  Var_47    O9   C8   C7   C5     12.58  30.0  2
 IA3  Var_48    O2   C3   C5   C7   -167.46  30.0  2
 IA3  Var_49    O4   C3   C5   C7     11.76  30.0  2
 IA3  Var_50    O6   C5   C3   O2      9.59  30.0  1
 IA3  Var_51    O6   C5   C3   O4   -171.19  30.0  1
 IA3  Var_52    H4   C7   C5   C3     -2.13   0.0  2
 IA3  Var_53    H4   C7   C5   O6   -178.88   0.0  2
 IA3  Var_54    H1   C1   O2   C3   -179.47  30.0  3
 IA3  Var_55    H2   C1   O2   C3    -60.63  30.0  3
 IA3  Var_56    H3   C1   O2   C3     61.59  30.0  3
 IA3  Var_57    H4   C7   C8   O9   -174.95  30.0  2

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
 IA3  chir_01  C10  C11  C19  C31  positiv

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
 IA3  plan-1  C11  0.020
 IA3  plan-1  C12  0.020
 IA3  plan-1  C13  0.020
 IA3  plan-1  C14  0.020
 IA3  plan-1  C15  0.020
 IA3  plan-1  C17  0.020
 IA3  plan-1  C18  0.020
 IA3  plan-1  CL1  0.020
 IA3  plan-1  H7   0.020
 IA3  plan-1  H8   0.020
 IA3  plan-1  H9   0.020
 IA3  plan-1  H10  0.020
 IA3  plan-2  C23  0.020
 IA3  plan-2  C24  0.020
 IA3  plan-2  C26  0.020
 IA3  plan-2  C27  0.020
 IA3  plan-2  C28  0.020
 IA3  plan-2  C29  0.020
 IA3  plan-2  F25  0.020
 IA3  plan-2  H17  0.020
 IA3  plan-2  H18  0.020
 IA3  plan-2  H19  0.020
 IA3  plan-2  H20  0.020
 IA3  plan-2  C22  0.020
 IA3  plan-3  C3   0.020
 IA3  plan-3  C5   0.020
 IA3  plan-3  C7   0.020
 IA3  plan-3  C8   0.020
 IA3  plan-3  O6   0.020
 IA3  plan-3  H4   0.020
 IA3  plan-4  C7   0.020
 IA3  plan-4  C8   0.020
 IA3  plan-4  C10  0.020
 IA3  plan-4  O9   0.020
 IA3  plan-5  C3   0.020
 IA3  plan-5  C5   0.020
 IA3  plan-5  O2   0.020
 IA3  plan-5  O4   0.020

