# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 09:29:42 2021
#   Inital geometry file: a 170 line input string
#   Ligand name: 2-(3-chlorophenoxy)-3-fluoro-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c3F
#
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
 32C  32C  '2-(3-chlorophenoxy)-3-fluoro-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid'  ligand  69  38  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_32C
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
 32C  C1   C   CH3   0  -0.721  13.6663  -3.0796   1.1882
 32C  C2   C   CR6   0  -0.178  13.0377  -1.7339   1.0352
 32C  C3   C   CR16  0   0.063  12.5993  -1.0019   2.0756
 32C  N4   N   NR6   0  -0.539  12.0039   0.2255   1.9657
 32C  C5   C   CR6   0   0.727  11.8470   0.8214   0.7354
 32C  O6   O   O     0  -0.485  11.3600   1.9233   0.5771
 32C  N7   N   NR16  0  -0.734  12.2859   0.0673  -0.3218
 32C  C8   C   CR6   0   0.555  12.8830  -1.1794  -0.2930
 32C  O9   O   O     0  -0.457  13.2322  -1.7234  -1.3254
 32C  C10  C   CH1   0  -0.116  11.6096   0.9676   3.1688
 32C  C11  C   CH2   0  -0.450  10.7783   0.1310   4.1316
 32C  C12  C   CH2   0  -0.439  10.4675   0.9629   5.3694
 32C  C13  C   CH2   0  -0.287  11.7438   1.5278   5.9731
 32C  N14  N   NT    0  -0.410  12.4427   2.3405   4.9928
 32C  C15  C   CH2   0  -0.272  12.8476   1.5556   3.8492
 32C  C16  C   CH1   0  -0.168  13.4282   3.2521   5.5600
 32C  C17  C   CH2   0  -0.423  13.7559   4.4071   4.6131
 32C  C18  C   CH1   0  -0.238  14.7143   5.4529   5.1890
 32C  C19  C   CH3   0  -0.664  14.2092   6.0407   6.5036
 32C  C20  C   CH3   0  -0.650  14.9321   6.5599   4.1613
 32C  C21  C   CR6   0  -0.055  14.6267   2.5279   6.1631
 32C  C22  C   CR16  0  -0.295  14.6245   2.2311   7.5266
 32C  C23  C   CR16  0  -0.271  15.6319   1.4982   8.1248
 32C  C24  C   CR6   0  -0.148  16.6909   0.9986   7.3688
 32C  C25  C   CR6   0   0.178  16.7256   1.2969   6.0093
 32C  C26  C   CR6   0   0.520  15.7130   2.0612   5.4435
 32C  F27  F   F     0  -0.298  15.8345   2.3227   4.1360
 32C  O28  O   O2    0  -0.491  17.7622   0.9194   5.2158
 32C  C29  C   CR6   0   0.393  17.5744  -0.1100   4.3436
 32C  C30  C   CR16  0  -0.330  16.4766  -0.9588   4.3873
 32C  C31  C   CR16  0  -0.251  16.3771  -1.9769   3.4501
 32C  C32  C   CR16  0  -0.236  17.3498  -2.1661   2.4810
 32C  C33  C   CR6   0  -0.027  18.4392  -1.3078   2.4722
 32C  C34  C   CR16  0  -0.294  18.5686  -0.2784   3.3877
 32C  C36  C   C     0   0.533  17.7347   0.1342   7.9785
 32C  O37  O   O     0  -0.419  18.4066  -0.6580   7.3682
 32C  O38  O   OH1   0  -0.590  17.8304   0.3221   9.2872
 32C  CL   CL  CL    0  -0.121  19.6767  -1.5208   1.2792
 32C  H1   H   HCH3  0   0.247  13.6665  -3.3928   2.2311
 32C  H2   H   HCH3  0   0.254  13.1304  -3.8368   0.6146
 32C  H3   H   HCH3  0   0.246  14.6994  -3.0812   0.8367
 32C  H4   H   HCR6  0   0.307  12.6965  -1.3795   3.0837
 32C  H5   H   HNR6  0   0.424  12.1638   0.4920  -1.2330
 32C  H6   H   HCH1  0   0.281  10.9975   1.8006   2.8281
 32C  H7   H   HCH2  0   0.260   9.8622  -0.2036   3.6412
 32C  H8   H   HCH2  0   0.230  11.3207  -0.7652   4.4462
 32C  H9   H   HCH2  0   0.229   9.7946   1.7855   5.1126
 32C  H10  H   HCH2  0   0.245   9.9541   0.3472   6.1098
 32C  H11  H   HCH2  0   0.200  12.3654   0.6956   6.3435
 32C  H12  H   HCH2  0   0.244  11.4990   2.1482   6.8382
 32C  H14  H   HCH2  0   0.193  13.5377   0.7340   4.1170
 32C  H15  H   HCH2  0   0.260  13.3648   2.1854   3.1257
 32C  H16  H   HCH1  0   0.262  12.9161   3.7078   6.4124
 32C  H17  H   HCH2  0   0.231  12.8035   4.8937   4.3781
 32C  H18  H   HCH2  0   0.234  14.1549   4.0538   3.6616
 32C  H19  H   HCH1  0   0.222  15.6837   4.9781   5.3783
 32C  H20  H   HCH3  0   0.226  14.1725   5.3032   7.3068
 32C  H21  H   HCH3  0   0.232  14.8586   6.8494   6.8426
 32C  H22  H   HCH3  0   0.218  13.2033   6.4523   6.3858
 32C  H23  H   HCH3  0   0.227  15.6315   7.3114   4.5308
 32C  H24  H   HCH3  0   0.225  15.3324   6.1657   3.2255
 32C  H25  H   HCH3  0   0.214  13.9913   7.0667   3.9320
 32C  H26  H   HCR6  0   0.278  13.8021   2.5851   8.1358
 32C  H27  H   HCR6  0   0.279  15.5736   1.2933   9.1840
 32C  H28  H   HCR6  0   0.281  15.7085  -0.8498   5.1415
 32C  H29  H   HCR6  0   0.273  15.5262  -2.6432   3.4856
 32C  H30  H   HCR6  0   0.280  17.2653  -2.9637   1.7565
 32C  H31  H   HCR6  0   0.294  19.4212   0.3875   3.3649
 32C  H32  H   HOH1  0   0.491  18.4872  -0.2857   9.6597

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
 32C  O9   C8   double    1.218  0.020  1.218
 32C  N7   C8   single    1.383  0.020  1.383
 32C  N7   C5   single    1.371  0.020  1.371
 32C  C8   C2   single    1.448  0.020  1.448
 32C  O6   C5   double    1.215  0.020  1.215
 32C  C5   N4   single    1.376  0.020  1.376
 32C  CL   C33  single    1.732  0.020  1.732
 32C  C2   C1   single    1.493  0.020  1.493
 32C  C2   C3   double    1.346  0.020  1.346
 32C  N4   C3   single    1.369  0.020  1.369
 32C  N4   C10  single    1.468  0.020  1.468
 32C  C32  C33  aromatic  1.387  0.020  1.387
 32C  C32  C31  aromatic  1.386  0.020  1.386
 32C  C33  C34  aromatic  1.384  0.020  1.384
 32C  C10  C15  single    1.530  0.020  1.530
 32C  C10  C11  single    1.522  0.020  1.522
 32C  C31  C30  aromatic  1.387  0.020  1.387
 32C  C34  C29  aromatic  1.389  0.020  1.389
 32C  C15  N14  single    1.445  0.020  1.445
 32C  C20  C18  single    1.526  0.020  1.526
 32C  C11  C12  single    1.523  0.020  1.523
 32C  F27  C26  single    1.339  0.020  1.339
 32C  C30  C29  aromatic  1.388  0.020  1.388
 32C  C29  O28  single    1.362  0.020  1.362
 32C  C17  C18  single    1.531  0.020  1.531
 32C  C17  C16  single    1.529  0.020  1.529
 32C  N14  C16  single    1.457  0.020  1.457
 32C  N14  C13  single    1.453  0.020  1.453
 32C  C18  C19  single    1.526  0.020  1.526
 32C  C12  C13  single    1.521  0.020  1.521
 32C  O28  C25  single    1.359  0.020  1.359
 32C  C26  C25  aromatic  1.389  0.020  1.389
 32C  C26  C21  aromatic  1.384  0.020  1.384
 32C  C16  C21  single    1.525  0.020  1.525
 32C  C25  C24  aromatic  1.392  0.020  1.392
 32C  C21  C22  aromatic  1.395  0.020  1.395
 32C  C24  C23  aromatic  1.394  0.020  1.394
 32C  C24  C36  single    1.486  0.020  1.486
 32C  C22  C23  aromatic  1.382  0.020  1.382
 32C  O37  C36  double    1.205  0.020  1.205
 32C  C36  O38  single    1.326  0.020  1.326
 32C  C1   H1   single    0.970  0.020  1.090
 32C  C1   H2   single    0.970  0.020  1.090
 32C  C1   H3   single    0.970  0.020  1.090
 32C  C3   H4   single    0.930  0.020  1.080
 32C  N7   H5   single    0.860  0.020  1.020
 32C  C10  H6   single    0.970  0.020  1.090
 32C  C11  H7   single    0.970  0.020  1.090
 32C  C11  H8   single    0.970  0.020  1.090
 32C  C12  H9   single    0.970  0.020  1.090
 32C  C12  H10  single    0.970  0.020  1.090
 32C  C13  H11  single    0.970  0.020  1.090
 32C  C13  H12  single    0.970  0.020  1.090
 32C  C15  H14  single    0.970  0.020  1.090
 32C  C15  H15  single    0.970  0.020  1.090
 32C  C16  H16  single    0.970  0.020  1.090
 32C  C17  H17  single    0.970  0.020  1.090
 32C  C17  H18  single    0.970  0.020  1.090
 32C  C18  H19  single    0.970  0.020  1.090
 32C  C19  H20  single    0.970  0.020  1.090
 32C  C19  H21  single    0.970  0.020  1.090
 32C  C19  H22  single    0.970  0.020  1.090
 32C  C20  H23  single    0.970  0.020  1.090
 32C  C20  H24  single    0.970  0.020  1.090
 32C  C20  H25  single    0.970  0.020  1.090
 32C  C22  H26  single    0.930  0.020  1.080
 32C  C23  H27  single    0.930  0.020  1.080
 32C  C30  H28  single    0.930  0.020  1.080
 32C  C31  H29  single    0.930  0.020  1.080
 32C  C32  H30  single    0.930  0.020  1.080
 32C  C34  H31  single    0.930  0.020  1.080
 32C  O38  H32  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
 32C  H3   C1   H2   107.15  3.000
 32C  H3   C1   H1   107.93  3.000
 32C  H2   C1   H1   107.71  3.000
 32C  H3   C1   C2   111.52  3.000
 32C  H2   C1   C2   111.41  3.000
 32C  H1   C1   C2   110.94  3.000
 32C  C8   C2   C3   117.79  3.000
 32C  C3   C2   C1   123.25  3.000
 32C  C8   C2   C1   118.96  3.000
 32C  H4   C3   N4   115.30  3.000
 32C  H4   C3   C2   120.12  3.000
 32C  N4   C3   C2   124.58  3.000
 32C  C10  N4   C5   118.90  3.000
 32C  C10  N4   C3   120.30  3.000
 32C  C5   N4   C3   120.65  3.000
 32C  N7   C5   O6   121.79  3.000
 32C  O6   C5   N4   123.71  3.000
 32C  N7   C5   N4   114.51  3.000
 32C  H5   N7   C8   116.68  3.000
 32C  H5   N7   C5   115.12  3.000
 32C  C8   N7   C5   128.19  3.000
 32C  O9   C8   N7   120.59  3.000
 32C  N7   C8   C2   114.25  3.000
 32C  O9   C8   C2   125.17  3.000
 32C  H6   C10  C15  107.47  3.000
 32C  H6   C10  C11  108.15  3.000
 32C  C15  C10  C11  111.82  3.000
 32C  H6   C10  N4   106.35  3.000
 32C  C11  C10  N4   112.78  3.000
 32C  C15  C10  N4   109.97  3.000
 32C  H8   C11  H7   107.11  3.000
 32C  H8   C11  C12  108.35  3.000
 32C  H7   C11  C12  111.17  3.000
 32C  H8   C11  C10  111.19  3.000
 32C  H7   C11  C10  110.03  3.000
 32C  C12  C11  C10  108.97  3.000
 32C  H10  C12  H9   107.12  3.000
 32C  H10  C12  C13  109.58  3.000
 32C  H9   C12  C13  109.28  3.000
 32C  H10  C12  C11  109.83  3.000
 32C  H9   C12  C11  110.22  3.000
 32C  C13  C12  C11  110.74  3.000
 32C  H12  C13  H11  106.80  3.000
 32C  H12  C13  N14  108.94  3.000
 32C  H11  C13  N14  112.19  3.000
 32C  H12  C13  C12  109.71  3.000
 32C  H11  C13  C12  109.03  3.000
 32C  N14  C13  C12  110.10  3.000
 32C  C16  N14  C15  117.28  3.000
 32C  C16  N14  C13  114.37  3.000
 32C  C15  N14  C13  111.41  3.000
 32C  H15  C15  H14  107.09  3.000
 32C  H15  C15  N14  110.16  3.000
 32C  H14  C15  N14  112.75  3.000
 32C  H15  C15  C10  108.11  3.000
 32C  H14  C15  C10  109.09  3.000
 32C  N14  C15  C10  109.51  3.000
 32C  H16  C16  C21  104.93  3.000
 32C  H16  C16  C17  105.55  3.000
 32C  C21  C16  C17  115.80  3.000
 32C  H16  C16  N14  104.32  3.000
 32C  C21  C16  N14  112.86  3.000
 32C  C17  C16  N14  112.11  3.000
 32C  H18  C17  H17  105.96  3.000
 32C  H18  C17  C18  108.69  3.000
 32C  H17  C17  C18  108.76  3.000
 32C  H18  C17  C16  111.96  3.000
 32C  H17  C17  C16  106.39  3.000
 32C  C18  C17  C16  114.66  3.000
 32C  H19  C18  C20  107.72  3.000
 32C  H19  C18  C19  108.11  3.000
 32C  C20  C18  C19  110.36  3.000
 32C  H19  C18  C17  108.84  3.000
 32C  C19  C18  C17  112.33  3.000
 32C  C20  C18  C17  109.36  3.000
 32C  H22  C19  H21  107.58  3.000
 32C  H22  C19  H20  107.63  3.000
 32C  H21  C19  H20  107.00  3.000
 32C  H22  C19  C18  110.90  3.000
 32C  H21  C19  C18  110.86  3.000
 32C  H20  C19  C18  112.64  3.000
 32C  H25  C20  H24  107.66  3.000
 32C  H25  C20  H23  107.67  3.000
 32C  H24  C20  H23  107.70  3.000
 32C  H25  C20  C18  110.78  3.000
 32C  H24  C20  C18  111.57  3.000
 32C  H23  C20  C18  111.29  3.000
 32C  C26  C21  C22  115.95  3.000
 32C  C22  C21  C16  119.10  3.000
 32C  C26  C21  C16  124.85  3.000
 32C  H26  C22  C23  118.91  3.000
 32C  H26  C22  C21  118.78  3.000
 32C  C23  C22  C21  122.31  3.000
 32C  H27  C23  C24  120.32  3.000
 32C  H27  C23  C22  119.05  3.000
 32C  C24  C23  C22  120.61  3.000
 32C  C36  C24  C25  120.51  3.000
 32C  C36  C24  C23  121.31  3.000
 32C  C25  C24  C23  118.15  3.000
 32C  O28  C25  C26  118.11  3.000
 32C  C26  C25  C24  119.83  3.000
 32C  O28  C25  C24  121.98  3.000
 32C  F27  C26  C25  116.04  3.000
 32C  C25  C26  C21  123.09  3.000
 32C  F27  C26  C21  120.86  3.000
 32C  C29  O28  C25  118.60  3.000
 32C  C34  C29  C30  120.88  3.000
 32C  C30  C29  O28  123.42  3.000
 32C  C34  C29  O28  115.69  3.000
 32C  H28  C30  C31  119.59  3.000
 32C  H28  C30  C29  121.45  3.000
 32C  C31  C30  C29  118.95  3.000
 32C  H29  C31  C32  119.41  3.000
 32C  H29  C31  C30  119.11  3.000
 32C  C32  C31  C30  121.48  3.000
 32C  H30  C32  C33  120.92  3.000
 32C  H30  C32  C31  120.97  3.000
 32C  C33  C32  C31  118.11  3.000
 32C  CL   C33  C34  118.71  3.000
 32C  C34  C33  C32  121.98  3.000
 32C  CL   C33  C32  119.30  3.000
 32C  H31  C34  C33  121.17  3.000
 32C  H31  C34  C29  120.24  3.000
 32C  C33  C34  C29  118.58  3.000
 32C  O38  C36  O37  123.57  3.000
 32C  O38  C36  C24  111.92  3.000
 32C  O37  C36  C24  124.50  3.000
 32C  H32  O38  C36  109.85  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
 32C  CONST_01  C24  C25  C26  C21     0.00   0.0  0
 32C  CONST_02  C24  C23  C22  C21     0.00   0.0  0
 32C  CONST_03  C25  C26  C21  C22     0.00   0.0  0
 32C  CONST_04  C25  C24  C23  C22     0.00   0.0  0
 32C  CONST_05  C26  C25  C24  C23     0.00   0.0  0
 32C  CONST_06  C26  C21  C22  C23     0.00   0.0  0
 32C  CONST_07  C32  C33  C34  C29     0.00   0.0  0
 32C  CONST_08  C32  C31  C30  C29     0.00   0.0  0
 32C  CONST_09  C33  C32  C31  C30     0.00   0.0  0
 32C  CONST_10  C33  C34  C29  C30     0.00   0.0  0
 32C  CONST_11  C34  C33  C32  C31     0.00   0.0  0
 32C  CONST_12  C34  C29  C30  C31     0.00   0.0  0
 32C  CONST_13  C5   N7   C8   C2      0.00   0.0  0
 32C  CONST_14  N7   C5   N4   C3      0.00   0.0  0
 32C  CONST_15  C8   N7   C5   N4      0.00   0.0  0
 32C  CONST_16  C10  N4   C5   N7    180.00   0.0  0
 32C  CONST_17  C25  C26  C21  C16   180.00   0.0  0
 32C  CONST_18  C23  C22  C21  C16   180.00   0.0  0
 32C  CONST_19  O28  C25  C26  C21   180.00   0.0  0
 32C  CONST_20  F27  C26  C21  C22   180.00   0.0  0
 32C  CONST_21  C36  C24  C23  C22   180.00   0.0  0
 32C  CONST_22  O28  C25  C24  C23   180.00   0.0  0
 32C  CONST_23  F27  C26  C25  C24   180.00   0.0  0
 32C  CONST_24  C36  C24  C25  C26   180.00   0.0  0
 32C  CONST_25  C33  C34  C29  O28   180.00   0.0  0
 32C  CONST_26  C31  C30  C29  O28   180.00   0.0  0
 32C  CONST_27  CL   C33  C34  C29   180.00   0.0  0
 32C  CONST_28  CL   C33  C32  C31   180.00   0.0  0
 32C  CONST_29  O6   C5   N4   C3    180.00   0.0  0
 32C  CONST_30  O9   C8   N7   C5    180.00   0.0  0
 32C  CONST_31  C8   N7   C5   O6    180.00   0.0  0
 32C  CONST_32  C10  N4   C5   O6      0.00   0.0  0
 32C  CONST_33  H27  C23  C22  C21   180.00   0.0  0
 32C  CONST_34  H26  C22  C23  C24   180.00   0.0  0
 32C  CONST_35  H29  C31  C30  C29   180.00   0.0  0
 32C  CONST_36  H30  C32  C31  C30   180.00   0.0  0
 32C  CONST_37  H31  C34  C29  C30   180.00   0.0  0
 32C  CONST_38  H28  C30  C31  C32   180.00   0.0  0
 32C  CONST_39  H5   N7   C8   C2    180.00   0.0  0
 32C  CONST_40  H32  O38  C36  C24   180.00   0.0  0
 32C  Var_01    C13  N14  C15  C10    60.95  30.0  1
 32C  Var_02    C13  C12  C11  C10   -53.46  30.0  1
 32C  Var_03    N14  C13  C12  C11    58.20  30.0  1
 32C  Var_04    C15  N14  C13  C12   -62.31  30.0  1
 32C  Var_05    C34  C29  O28  C25   167.92  30.0  2
 32C  Var_06    O37  C36  C24  C23   155.34  30.0  2
 32C  Var_07    H1   C1   C2   C3      3.02  30.0  3
 32C  Var_08    C20  C18  C17  C16  -178.74  30.0  3
 32C  Var_09    H23  C20  C18  C17  -178.59  30.0  3
 32C  Var_10    H20  C19  C18  C17    65.64  30.0  3

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
 32C  chir_01  C10  N4   C15  C11  positiv
 32C  chir_02  C16  N14  C21  C17  negativ

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
 32C  plan-1  C1   0.020
 32C  plan-1  C2   0.020
 32C  plan-1  C3   0.020
 32C  plan-1  N4   0.020
 32C  plan-1  C5   0.020
 32C  plan-1  O6   0.020
 32C  plan-1  N7   0.020
 32C  plan-1  C8   0.020
 32C  plan-1  O9   0.020
 32C  plan-1  C10  0.020
 32C  plan-1  H4   0.020
 32C  plan-1  H5   0.020
 32C  plan-2  C16  0.020
 32C  plan-2  C21  0.020
 32C  plan-2  C22  0.020
 32C  plan-2  C23  0.020
 32C  plan-2  C24  0.020
 32C  plan-2  C25  0.020
 32C  plan-2  C26  0.020
 32C  plan-2  F27  0.020
 32C  plan-2  O28  0.020
 32C  plan-2  C36  0.020
 32C  plan-2  H26  0.020
 32C  plan-2  H27  0.020
 32C  plan-3  O28  0.020
 32C  plan-3  C29  0.020
 32C  plan-3  C30  0.020
 32C  plan-3  C31  0.020
 32C  plan-3  C32  0.020
 32C  plan-3  C33  0.020
 32C  plan-3  C34  0.020
 32C  plan-3  CL   0.020
 32C  plan-3  H28  0.020
 32C  plan-3  H29  0.020
 32C  plan-3  H30  0.020
 32C  plan-3  H31  0.020
 32C  plan-4  C24  0.020
 32C  plan-4  C36  0.020
 32C  plan-4  O37  0.020
 32C  plan-4  O38  0.020
 32C  plan-4  H32  0.020

