# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 14:24:13 2022
#   Inital geometry file: a 141 line input string
#   Ligand name: methyl (~{Z})-4-[1-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)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)Cc2cccc(Br)c2)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
 IA5  IA5  "methyl (Z)-4-(1-(3-bromobenzyl)-4-(4-chlorobenzyl)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_IA5
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
 IA5  C1   C   CH3   0  -0.428   8.7261  16.7423  15.9840
 IA5  C3   C   C     0   0.574  10.5570  17.9578  15.1659
 IA5  C5   C   C     0   0.247  11.7544  17.9024  14.2569
 IA5  C7   C   C1    0  -0.464  12.6073  18.9534  14.2078
 IA5  C8   C   C     0   0.473  13.7991  18.8778  13.3854
 IA5  C10  C   CT    0  -0.213  14.8326  19.9991  13.4163
 IA5  C11  C   CH2   0  -0.491  15.8461  19.6354  14.5381
 IA5  C12  C   CR6   0   0.135  15.2511  19.4168  15.9012
 IA5  C13  C   CR16  0  -0.314  15.0056  20.4849  16.7604
 IA5  C14  C   CR16  0  -0.198  14.4113  20.2932  17.9992
 IA5  C15  C   CR6   0  -0.054  14.0661  19.0094  18.3894
 IA5  C17  C   CR16  0  -0.195  14.3171  17.9226  17.5670
 IA5  C18  C   CR16  0  -0.304  14.9086  18.1368  16.3315
 IA5  C19  C   CH2   0  -0.410  15.5916  20.0653  12.0863
 IA5  C20  C   CH2   0  -0.291  14.7176  20.5545  10.9422
 IA5  C23  C   CR6   0   0.101  14.2336  22.6830   8.9329
 IA5  C24  C   CR16  0  -0.283  14.0069  22.0703   7.7064
 IA5  C25  C   CR6   0  -0.091  14.8175  22.3791   6.6218
 IA5  C27  C   CR16  0  -0.245  15.8538  23.2911   6.7297
 IA5  C28  C   CR16  0  -0.237  16.0751  23.8991   7.9603
 IA5  C29  C   CR16  0  -0.280  15.2785  23.5966   9.0521
 IA5  C30  C   CH2   0  -0.277  13.3597  21.8157  12.4548
 IA5  C31  C   CH2   0  -0.454  14.2079  21.3793  13.6405
 IA5  N21  N   NT    0  -0.410  14.1451  21.8566  11.2355
 IA5  O2   O   O2    0  -0.440   9.8832  16.8310  15.1478
 IA5  O4   O   O     0  -0.416  10.2813  18.9267  15.8238
 IA5  O6   O   OH1   0  -0.582  11.8937  16.7902  13.5745
 IA5  O9   O   O     0  -0.473  14.0167  17.8658  12.7127
 IA5  BR1  BR  BR    0  -0.054  14.5068  21.5197   4.9660
 IA5  CL1  CL  CL    0  -0.133  13.3173  18.7578  19.9341
 IA5  H1   H   HCH3  0   0.259   8.3208  15.7482  15.8246
 IA5  H2   H   HCH3  0   0.247   8.9906  16.8650  17.0337
 IA5  H3   H   HCH3  0   0.247   7.9826  17.4891  15.7077
 IA5  H4   H   H     0   0.288  12.4050  19.8141  14.8229
 IA5  H5   H   HCH2  0   0.264  16.3847  18.7367  14.2274
 IA5  H6   H   HCH2  0   0.264  16.5803  20.4441  14.5807
 IA5  H7   H   HCR6  0   0.263  15.2825  21.4888  16.4624
 IA5  H8   H   HCR6  0   0.276  14.2253  21.1358  18.6515
 IA5  H9   H   HCR6  0   0.276  14.0546  16.9211  17.8806
 IA5  H10  H   HCR6  0   0.262  15.1010  17.2847  15.6901
 IA5  H11  H   HCH2  0   0.245  16.0200  19.0956  11.8312
 IA5  H12  H   HCH2  0   0.238  16.4282  20.7587  12.2115
 IA5  H13  H   HCH2  0   0.198  13.9291  19.8147  10.7221
 IA5  H14  H   HCH2  0   0.247  15.3300  20.6287  10.0412
 IA5  H15  H   HCH2  0   0.255  12.8664  23.2790  10.4511
 IA5  H16  H   HCH2  0   0.218  12.5691  21.6650   9.8202
 IA5  H17  H   HCR6  0   0.273  13.2039  21.3501   7.6081
 IA5  H18  H   HCR6  0   0.277  16.4829  23.5298   5.8827
 IA5  H19  H   HCR6  0   0.265  16.8813  24.6144   8.0586
 IA5  H20  H   HCR6  0   0.253  15.4672  24.0709  10.0068
 IA5  H21  H   HCH2  0   0.245  12.9620  22.8146  12.6483
 IA5  H22  H   HCH2  0   0.195  12.4859  21.1466  12.3555
 IA5  H23  H   HCH2  0   0.248  15.0189  22.1005  13.7782
 IA5  H24  H   HCH2  0   0.254  13.6069  21.4241  14.5493
 IA5  H26  H   HOH1  0   0.486  12.7333  16.8940  13.0496
 IA5  C22  C   CH2   0  -0.334  13.3674  22.3634  10.1229

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
 IA5  BR1  C25  single    1.891  0.020  1.891
 IA5  C25  C27  aromatic  1.385  0.020  1.385
 IA5  C25  C24  aromatic  1.389  0.020  1.389
 IA5  C27  C28  aromatic  1.390  0.020  1.390
 IA5  C24  C23  aromatic  1.390  0.020  1.390
 IA5  C28  C29  aromatic  1.385  0.020  1.385
 IA5  C23  C29  aromatic  1.393  0.020  1.393
 IA5  C23  C22  single    1.506  0.020  1.506
 IA5  C22  N21  single    1.449  0.020  1.449
 IA5  C20  N21  single    1.452  0.020  1.452
 IA5  C20  C19  single    1.521  0.020  1.521
 IA5  N21  C30  single    1.451  0.020  1.451
 IA5  C19  C10  single    1.533  0.020  1.533
 IA5  C30  C31  single    1.522  0.020  1.522
 IA5  O9   C8   double    1.235  0.020  1.235
 IA5  C8   C10  single    1.525  0.020  1.525
 IA5  C8   C7   single    1.450  0.020  1.450
 IA5  C10  C31  single    1.532  0.020  1.532
 IA5  C10  C11  single    1.555  0.020  1.555
 IA5  O6   C5   single    1.312  0.020  1.312
 IA5  C7   C5   double    1.354  0.020  1.354
 IA5  C5   C3   single    1.504  0.020  1.504
 IA5  C11  C12  single    1.503  0.020  1.503
 IA5  C3   O2   single    1.313  0.020  1.313
 IA5  C3   O4   double    1.203  0.020  1.203
 IA5  O2   C1   single    1.430  0.020  1.430
 IA5  C12  C18  aromatic  1.393  0.020  1.393
 IA5  C12  C13  aromatic  1.393  0.020  1.393
 IA5  C18  C17  aromatic  1.387  0.020  1.387
 IA5  C13  C14  aromatic  1.387  0.020  1.387
 IA5  C17  C15  aromatic  1.386  0.020  1.386
 IA5  C14  C15  aromatic  1.386  0.020  1.386
 IA5  C15  CL1  single    1.735  0.020  1.735
 IA5  C1   H1   single    0.970  0.020  1.090
 IA5  C1   H2   single    0.970  0.020  1.090
 IA5  C1   H3   single    0.970  0.020  1.090
 IA5  C7   H4   single    0.930  0.020  1.080
 IA5  C11  H5   single    0.970  0.020  1.090
 IA5  C11  H6   single    0.970  0.020  1.090
 IA5  C13  H7   single    0.930  0.020  1.080
 IA5  C14  H8   single    0.930  0.020  1.080
 IA5  C17  H9   single    0.930  0.020  1.080
 IA5  C18  H10  single    0.930  0.020  1.080
 IA5  C19  H11  single    0.970  0.020  1.090
 IA5  C19  H12  single    0.970  0.020  1.090
 IA5  C20  H13  single    0.970  0.020  1.090
 IA5  C20  H14  single    0.970  0.020  1.090
 IA5  C22  H15  single    0.970  0.020  1.090
 IA5  C22  H16  single    0.970  0.020  1.090
 IA5  C24  H17  single    0.930  0.020  1.080
 IA5  C27  H18  single    0.930  0.020  1.080
 IA5  C28  H19  single    0.930  0.020  1.080
 IA5  C29  H20  single    0.930  0.020  1.080
 IA5  C30  H21  single    0.970  0.020  1.090
 IA5  C30  H22  single    0.970  0.020  1.090
 IA5  C31  H23  single    0.970  0.020  1.090
 IA5  C31  H24  single    0.970  0.020  1.090
 IA5  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
 IA5  H3   C1   H2   109.44  3.000
 IA5  H3   C1   H1   109.62  3.000
 IA5  H2   C1   H1   109.59  3.000
 IA5  H3   C1   O2   111.18  3.000
 IA5  H2   C1   O2   111.10  3.000
 IA5  H1   C1   O2   105.84  3.000
 IA5  O4   C3   O2   125.52  3.000
 IA5  O4   C3   C5   122.85  3.000
 IA5  O2   C3   C5   111.62  3.000
 IA5  O6   C5   C7   124.89  3.000
 IA5  C7   C5   C3   119.64  3.000
 IA5  O6   C5   C3   115.47  3.000
 IA5  H4   C7   C8   121.33  3.000
 IA5  H4   C7   C5   118.76  3.000
 IA5  C8   C7   C5   119.85  3.000
 IA5  O9   C8   C10  119.62  3.000
 IA5  C10  C8   C7   120.47  3.000
 IA5  O9   C8   C7   119.79  3.000
 IA5  C31  C10  C19  106.86  3.000
 IA5  C31  C10  C11  111.78  3.000
 IA5  C19  C10  C11  108.26  3.000
 IA5  C11  C10  C8   106.52  3.000
 IA5  C31  C10  C8   112.90  3.000
 IA5  C19  C10  C8   110.47  3.000
 IA5  H6   C11  H5   106.77  3.000
 IA5  H6   C11  C12  109.76  3.000
 IA5  H5   C11  C12  109.47  3.000
 IA5  H6   C11  C10  107.03  3.000
 IA5  H5   C11  C10  107.97  3.000
 IA5  C12  C11  C10  115.48  3.000
 IA5  C18  C12  C13  118.08  3.000
 IA5  C13  C12  C11  121.18  3.000
 IA5  C18  C12  C11  120.73  3.000
 IA5  H7   C13  C14  118.90  3.000
 IA5  H7   C13  C12  119.73  3.000
 IA5  C14  C13  C12  121.37  3.000
 IA5  H8   C14  C15  120.61  3.000
 IA5  H8   C14  C13  120.30  3.000
 IA5  C15  C14  C13  119.09  3.000
 IA5  CL1  C15  C17  119.53  3.000
 IA5  CL1  C15  C14  119.51  3.000
 IA5  C17  C15  C14  120.96  3.000
 IA5  H9   C17  C18  120.32  3.000
 IA5  H9   C17  C15  120.67  3.000
 IA5  C18  C17  C15  119.01  3.000
 IA5  H10  C18  C17  118.79  3.000
 IA5  H10  C18  C12  119.74  3.000
 IA5  C17  C18  C12  121.47  3.000
 IA5  H12  C19  H11  106.86  3.000
 IA5  H12  C19  C20  108.78  3.000
 IA5  H11  C19  C20  109.63  3.000
 IA5  H12  C19  C10  107.87  3.000
 IA5  H11  C19  C10  111.05  3.000
 IA5  C20  C19  C10  112.47  3.000
 IA5  H14  C20  H13  106.36  3.000
 IA5  H14  C20  N21  109.07  3.000
 IA5  H13  C20  N21  111.08  3.000
 IA5  H14  C20  C19  108.69  3.000
 IA5  H13  C20  C19  110.19  3.000
 IA5  N21  C20  C19  111.29  3.000
 IA5  C29  C23  C24  119.14  3.000
 IA5  C29  C23  C22  120.19  3.000
 IA5  C24  C23  C22  120.66  3.000
 IA5  H17  C24  C25  120.65  3.000
 IA5  H17  C24  C23  119.61  3.000
 IA5  C25  C24  C23  119.74  3.000
 IA5  BR1  C25  C27  119.37  3.000
 IA5  C27  C25  C24  121.50  3.000
 IA5  BR1  C25  C24  119.13  3.000
 IA5  H18  C27  C28  120.26  3.000
 IA5  H18  C27  C25  121.30  3.000
 IA5  C28  C27  C25  118.43  3.000
 IA5  H19  C28  C29  120.08  3.000
 IA5  H19  C28  C27  119.21  3.000
 IA5  C29  C28  C27  120.71  3.000
 IA5  H20  C29  C28  119.95  3.000
 IA5  H20  C29  C23  119.57  3.000
 IA5  C28  C29  C23  120.48  3.000
 IA5  H22  C30  H21  106.36  3.000
 IA5  H22  C30  N21  111.69  3.000
 IA5  H21  C30  N21  108.67  3.000
 IA5  H22  C30  C31  109.71  3.000
 IA5  H21  C30  C31  109.09  3.000
 IA5  N21  C30  C31  111.17  3.000
 IA5  H24  C31  H23  106.06  3.000
 IA5  H24  C31  C30  109.29  3.000
 IA5  H23  C31  C30  108.80  3.000
 IA5  H24  C31  C10  112.57  3.000
 IA5  H23  C31  C10  108.07  3.000
 IA5  C30  C31  C10  111.82  3.000
 IA5  C30  N21  C22  111.38  3.000
 IA5  C30  N21  C20  110.96  3.000
 IA5  C22  N21  C20  111.72  3.000
 IA5  C3   O2   C1   117.40  3.000
 IA5  H26  O6   C5   105.98  3.000
 IA5  H16  C22  H15  106.31  3.000
 IA5  H16  C22  N21  112.19  3.000
 IA5  H15  C22  N21  107.95  3.000
 IA5  H16  C22  C23  109.49  3.000
 IA5  H15  C22  C23  108.83  3.000
 IA5  N21  C22  C23  111.85  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
 IA5  CONST_01  C15  C17  C18  C12     0.00   0.0  0
 IA5  CONST_02  C15  C14  C13  C12     0.00   0.0  0
 IA5  CONST_03  C17  C18  C12  C13     0.00   0.0  0
 IA5  CONST_04  C17  C15  C14  C13     0.00   0.0  0
 IA5  CONST_05  C18  C12  C13  C14     0.00   0.0  0
 IA5  CONST_06  C18  C17  C15  C14     0.00   0.0  0
 IA5  CONST_07  C27  C25  C24  C23     0.00   0.0  0
 IA5  CONST_08  C27  C28  C29  C23     0.00   0.0  0
 IA5  CONST_09  C28  C27  C25  C24     0.00   0.0  0
 IA5  CONST_10  C28  C29  C23  C24     0.00   0.0  0
 IA5  CONST_11  C29  C28  C27  C25     0.00   0.0  0
 IA5  CONST_12  C29  C23  C24  C25     0.00   0.0  0
 IA5  CONST_13  C17  C18  C12  C11   180.00   0.0  0
 IA5  CONST_14  C14  C13  C12  C11   180.00   0.0  0
 IA5  CONST_15  CL1  C15  C14  C13   180.00   0.0  0
 IA5  CONST_16  CL1  C15  C17  C18   180.00   0.0  0
 IA5  CONST_17  C25  C24  C23  C22   180.00   0.0  0
 IA5  CONST_18  C28  C29  C23  C22   180.00   0.0  0
 IA5  CONST_19  BR1  C25  C24  C23   180.00   0.0  0
 IA5  CONST_20  BR1  C25  C27  C28   180.00   0.0  0
 IA5  CONST_21  H9   C17  C18  C12   180.00   0.0  0
 IA5  CONST_22  H8   C14  C13  C12   180.00   0.0  0
 IA5  CONST_23  H10  C18  C12  C13   180.00   0.0  0
 IA5  CONST_24  H9   C17  C15  C14   180.00   0.0  0
 IA5  CONST_25  H10  C18  C17  C15   180.00   0.0  0
 IA5  CONST_26  H7   C13  C14  C15   180.00   0.0  0
 IA5  CONST_27  H8   C14  C15  C17   180.00   0.0  0
 IA5  CONST_28  H7   C13  C12  C18   180.00   0.0  0
 IA5  CONST_29  H19  C28  C29  C23   180.00   0.0  0
 IA5  CONST_30  H18  C27  C25  C24   180.00   0.0  0
 IA5  CONST_31  H20  C29  C23  C24   180.00   0.0  0
 IA5  CONST_32  H19  C28  C27  C25   180.00   0.0  0
 IA5  CONST_33  H17  C24  C25  C27   180.00   0.0  0
 IA5  CONST_34  H20  C29  C28  C27   180.00   0.0  0
 IA5  CONST_35  H18  C27  C28  C29   180.00   0.0  0
 IA5  CONST_36  H17  C24  C23  C29   180.00   0.0  0
 IA5  Var_01    N21  C20  C19  C10    56.88  30.0  1
 IA5  Var_02    N21  C30  C31  C10   -58.48  30.0  1
 IA5  Var_03    C30  N21  C20  C19   -58.07  30.0  1
 IA5  Var_04    C31  C30  N21  C20    58.98  30.0  1
 IA5  Var_05    C18  C12  C11  C10    94.26  30.0  2
 IA5  Var_06    C13  C12  C11  C10   -84.66  30.0  2
 IA5  Var_07    C22  N21  C20  C19   176.98  30.0  1
 IA5  Var_08    C23  C22  N21  C20   -67.23  30.0  1
 IA5  Var_09    C31  C30  N21  C22  -175.87  30.0  1
 IA5  Var_10    C30  N21  C22  C23   168.05  30.0  3
 IA5  Var_11    N21  C22  C23  C24   121.84  30.0  2
 IA5  Var_12    N21  C22  C23  C29   -57.91  30.0  2
 IA5  Var_13    H13  C20  C19  C10   -66.80  30.0  1
 IA5  Var_14    H14  C20  C19  C10   177.02  30.0  1
 IA5  Var_15    H21  C30  C31  C10  -178.30  30.0  1
 IA5  Var_16    H22  C30  C31  C10    65.56  30.0  1
 IA5  Var_17    H21  C30  N21  C20   179.06  30.0  1
 IA5  Var_18    H22  C30  N21  C20   -63.92  30.0  1
 IA5  Var_19    H13  C20  N21  C30    65.10  30.0  1
 IA5  Var_20    H14  C20  N21  C30  -177.97  30.0  1
 IA5  Var_21    H11  C19  C20  N21  -179.05  30.0  1
 IA5  Var_22    H12  C19  C20  N21   -62.54  30.0  1
 IA5  Var_23    H23  C31  C30  N21    60.81  30.0  1
 IA5  Var_24    H24  C31  C30  N21   176.20  30.0  1
 IA5  Var_25    H5   C11  C12  C13   153.28  30.0  3
 IA5  Var_26    H6   C11  C12  C13    36.40  30.0  3
 IA5  Var_27    H5   C11  C12  C18   -27.80  30.0  3
 IA5  Var_28    H6   C11  C12  C18  -144.68  30.0  3
 IA5  Var_29    H15  C22  N21  C20   173.07  30.0  1
 IA5  Var_30    H16  C22  N21  C20    56.27  30.0  1
 IA5  Var_31    H13  C20  N21  C22   -59.85  30.0  1
 IA5  Var_32    H14  C20  N21  C22    57.07  30.0  1
 IA5  Var_33    H21  C30  N21  C22   -55.80  30.0  1
 IA5  Var_34    H22  C30  N21  C22    61.23  30.0  1
 IA5  Var_35    H15  C22  C23  C24  -118.98  30.0  2
 IA5  Var_36    H16  C22  C23  C24    -3.16  30.0  2
 IA5  Var_37    H15  C22  C23  C29    61.26  30.0  2
 IA5  Var_38    H16  C22  C23  C29   177.08  30.0  2
 IA5  Var_39    H15  C22  N21  C30    48.35  30.0  1
 IA5  Var_40    H16  C22  N21  C30   -68.45  30.0  1
 IA5  Var_41    C10  C8   C7   C5   -174.44  30.0  1
 IA5  Var_42    H4   C7   C8   C10     2.60  30.0  2
 IA5  Var_43    C8   C7   C5   C3    176.86   0.0  2
 IA5  Var_44    O6   C5   C7   C8     -1.96   0.0  2
 IA5  Var_45    C5   C3   O2   C1    179.22  30.0  2
 IA5  Var_46    O4   C3   O2   C1     -0.28  30.0  2
 IA5  Var_47    O9   C8   C7   C5      1.45  30.0  1
 IA5  Var_48    O2   C3   C5   C7   -176.33  30.0  2
 IA5  Var_49    O4   C3   C5   C7      3.18  30.0  2
 IA5  Var_50    O6   C5   C3   O2      2.59  30.0  2
 IA5  Var_51    O6   C5   C3   O4   -177.90  30.0  2
 IA5  Var_52    H4   C7   C5   C3     -0.26   0.0  2
 IA5  Var_53    H4   C7   C5   O6   -179.07   0.0  2
 IA5  Var_54    H1   C1   O2   C3   -180.00  30.0  3
 IA5  Var_55    H2   C1   O2   C3    -61.11  30.0  3
 IA5  Var_56    H3   C1   O2   C3     61.04  30.0  3
 IA5  Var_57    H4   C7   C8   O9    178.50  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
 IA5  chir_01  C10  C19  C31  C11  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
 IA5  plan-1  C11  0.020
 IA5  plan-1  C12  0.020
 IA5  plan-1  C13  0.020
 IA5  plan-1  C14  0.020
 IA5  plan-1  C15  0.020
 IA5  plan-1  C17  0.020
 IA5  plan-1  C18  0.020
 IA5  plan-1  CL1  0.020
 IA5  plan-1  H7   0.020
 IA5  plan-1  H8   0.020
 IA5  plan-1  H9   0.020
 IA5  plan-1  H10  0.020
 IA5  plan-2  C23  0.020
 IA5  plan-2  C24  0.020
 IA5  plan-2  C25  0.020
 IA5  plan-2  C27  0.020
 IA5  plan-2  C28  0.020
 IA5  plan-2  C29  0.020
 IA5  plan-2  BR1  0.020
 IA5  plan-2  H17  0.020
 IA5  plan-2  H18  0.020
 IA5  plan-2  H19  0.020
 IA5  plan-2  H20  0.020
 IA5  plan-2  C22  0.020
 IA5  plan-3  C7   0.020
 IA5  plan-3  C8   0.020
 IA5  plan-3  C10  0.020
 IA5  plan-3  O9   0.020
 IA5  plan-4  C3   0.020
 IA5  plan-4  C5   0.020
 IA5  plan-4  C7   0.020
 IA5  plan-4  C8   0.020
 IA5  plan-4  O6   0.020
 IA5  plan-4  H4   0.020
 IA5  plan-5  C3   0.020
 IA5  plan-5  C5   0.020
 IA5  plan-5  O2   0.020
 IA5  plan-5  O4   0.020

