# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 09:29:48 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: 5-{[{2-[(4-methoxybenzyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CNC(=O)c2ccccc2CN(CC=C)Cc3ccc4OCOc4c3C(O)=O)cc1
#
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
 PX3  PX3  '5-{[{2-[(4-methoxybenzyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid'  ligand  63  36  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PX3
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
 PX3  C1    C  CR16   0  -0.260  -1.0481  -4.8136   1.9574
 PX3  C2    C  CR16   0  -0.247  -2.4212  -4.8532   1.7748
 PX3  C3    C  CR16   0  -0.259  -0.3791  -3.6002   1.8576
 PX3  C4    C  CR16   0  -0.305  -3.1124  -3.6839   1.4814
 PX3  C5    C  CR16   0  -0.325  -3.0617   2.0653   1.7084
 PX3  C6    C  CR16   0  -0.282   2.7719   0.1268  -1.6249
 PX3  C7    C  CR16   0  -0.275   3.7253  -0.8734   0.3195
 PX3  C8    C  CR16   0  -0.347  -2.4447   2.9594   2.5885
 PX3  C9    C  CR16   0  -0.333   3.8835  -0.2384  -2.3645
 PX3  C10   C  CR16   0  -0.372   4.8512  -1.2451  -0.4043
 PX3  C11   C  CR6    0  -0.073  -1.0748  -2.4268   1.5892
 PX3  C12   C  CR6    0  -0.199  -1.4693   2.5328  -0.0708
 PX3  C13   C  CR6    0   0.042   2.6740  -0.1824  -0.2696
 PX3  C14   C  CR6    0   0.083  -2.4571  -2.4618   1.3902
 PX3  C24   C  CH2    0  -0.363   1.4420   0.1731   0.5149
 PX3  C15   C  CR6    0   0.133  -2.5924   1.8253   0.4237
 PX3  C16   C  CR56   0   0.285  -1.3257   3.5900   2.1160
 PX3  C17   C  CR56   0   0.290  -0.8558   3.3793   0.8276
 PX3  C18   C  CR6    0   0.369   4.9343  -0.9295  -1.7596
 PX3  C20   C  C1     0  -0.131  -1.5388  -1.0948  -2.2531
 PX3  C21   C  C      0   0.504  -0.3227  -1.1283   1.6204
 PX3  C23   C  CH2    0   0.063   0.5683   4.7024   1.8921
 PX3  C26   C  CH2    0  -0.355  -3.2130  -1.2141   1.0229
 PX3  C27   C  CH2    0  -0.416  -3.2603   0.7408  -0.3863
 PX3  C28   C  CH2    0  -0.357  -2.6837  -1.4183  -1.3413
 PX3  N32   N  NH1    0  -0.604   0.6040  -1.0017   0.6610
 PX3  N33   N  NT     0  -0.393  -2.6604  -0.5718  -0.1535
 PX3  O34   O  OC    -1  -0.559   0.2540   2.5137  -1.6832
 PX3  O35   O  O      0  -0.482  -0.4926  -0.3261   2.5262
 PX3  O36   O  O      0  -0.596  -1.8512   2.5073  -2.4025
 PX3  O37   O  O      0  -0.492  -0.5587   4.5262   2.7358
 PX3  O38   O  O      0  -0.477   0.2095   4.2036   0.6186
 PX3  O39   O  O2     0  -0.472   5.9787  -1.2467  -2.5511
 PX3  H1    H  HCR6   0   0.256  -0.4971  -5.7189   2.1765
 PX3  H2    H  HCR6   0   0.256  -2.9550  -5.7922   1.8457
 PX3  H3    H  HCR6   0   0.255   0.6939  -3.5666   2.0026
 PX3  H4    H  HCR6   0   0.252  -4.1816  -3.7239   1.3087
 PX3  H5    H  HCR6   0   0.242  -3.9470   1.5406   2.0472
 PX3  H8    H  HCR6   0   0.260  -2.8341   3.1411   3.5812
 PX3  H6    H  HCR6   0   0.263   1.9651   0.6692  -2.1024
 PX3  H9    H  HCR6   0   0.257   3.9465   0.0106  -3.4168
 PX3  H7    H  HCR6   0   0.249   3.6758  -1.1308   1.3714
 PX3  H10   H  HCR6   0   0.275   5.6463  -1.7754   0.1017
 PX3  H241  H  HCH2   0   0.238   1.7092   0.5253   1.5118
 PX3  H242  H  HCH2   0   0.293   0.8966   0.9774   0.0175
 PX3  H261  H  HCH2   0   0.213  -4.2824  -1.4592   0.9057
 PX3  H262  H  HCH2   0   0.262  -3.1471  -0.5061   1.8509
 PX3  H32   H  HNH1   0   0.398   0.5047  -1.5870  -0.1545
 PX3  H271  H  HCH2   0   0.210  -4.3369   0.7205  -0.1531
 PX3  H272  H  HCH2   0   0.265  -3.1790   0.9814  -1.4423
 PX3  H191  H  H      0   0.230  -0.6324  -3.0019  -2.2813
 PX3  H192  H  H      0   0.233   0.2061  -1.6936  -3.2732
 PX3  H20   H  H      0   0.248  -1.4821  -0.0746  -2.6190
 PX3  H281  H  HCH2   0   0.214  -3.6382  -1.3330  -1.8861
 PX3  H282  H  HCH2   0   0.247  -2.5999  -2.4639  -1.0409
 PX3  H231  H  HCH2   0   0.239   0.8165   5.7613   1.8215
 PX3  H232  H  HCH2   0   0.219   1.4211   4.1370   2.2893
 PX3  H251  H  HCH3   0   0.227   7.5538  -1.3304  -1.1874
 PX3  H252  H  HCH3   0   0.227   6.7966  -2.8931  -1.5644
 PX3  H253  H  HCH3   0   0.258   7.7993  -2.0770  -2.7759
 PX3  C19   C  C2     0  -0.557  -0.6114  -1.9718  -2.6207
 PX3  C22   C  C      0   0.409  -0.9772   2.4968  -1.5124
 PX3  C25   C  CH3    0  -0.436   7.0796  -1.9207  -1.9761

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
 PX3  C1   C2    aromatic  1.386  0.020  1.386
 PX3  C1   C3    aromatic  1.389  0.020  1.389
 PX3  C2   C4    aromatic  1.390  0.020  1.390
 PX3  C3   C11   aromatic  1.390  0.020  1.390
 PX3  C4   C14   aromatic  1.390  0.020  1.390
 PX3  C5   C8    aromatic  1.398  0.020  1.398
 PX3  C5   C15   aromatic  1.389  0.020  1.389
 PX3  C6   C9    aromatic  1.384  0.020  1.384
 PX3  C6   C13   aromatic  1.394  0.020  1.394
 PX3  C7   C10   aromatic  1.389  0.020  1.389
 PX3  C7   C13   aromatic  1.389  0.020  1.389
 PX3  C8   C16   aromatic  1.369  0.020  1.369
 PX3  C9   C18   aromatic  1.396  0.020  1.396
 PX3  C10  C18   aromatic  1.394  0.020  1.394
 PX3  C11  C14   aromatic  1.397  0.020  1.397
 PX3  C11  C21   single    1.501  0.020  1.501
 PX3  C12  C15   aromatic  1.417  0.020  1.417
 PX3  C12  C17   aromatic  1.378  0.020  1.378
 PX3  C12  C22   single    1.524  0.020  1.524
 PX3  C13  C24   single    1.503  0.020  1.503
 PX3  C14  C26   single    1.504  0.020  1.504
 PX3  C24  N32   single    1.450  0.020  1.450
 PX3  C15  C27   single    1.509  0.020  1.509
 PX3  C16  C17   aromatic  1.387  0.020  1.387
 PX3  C16  O37   single    1.360  0.020  1.360
 PX3  C17  O38   single    1.363  0.020  1.363
 PX3  C18  O39   single    1.348  0.020  1.348
 PX3  C19  C20   double    1.328  0.020  1.328
 PX3  C20  C28   single    1.499  0.020  1.499
 PX3  C21  N32   single    1.340  0.020  1.340
 PX3  C21  O35   double    1.222  0.020  1.222
 PX3  C22  O34   deloc     1.243  0.020  1.243
 PX3  C22  O36   deloc     1.248  0.020  1.248
 PX3  C23  O37   single    1.419  0.020  1.419
 PX3  C23  O38   single    1.414  0.020  1.414
 PX3  C25  O39   single    1.413  0.020  1.413
 PX3  C26  N33   single    1.450  0.020  1.450
 PX3  C27  N33   single    1.462  0.020  1.462
 PX3  C28  N33   single    1.459  0.020  1.459
 PX3  C1   H1    single    0.930  0.020  1.080
 PX3  C2   H2    single    0.930  0.020  1.080
 PX3  C3   H3    single    0.930  0.020  1.080
 PX3  C4   H4    single    0.930  0.020  1.080
 PX3  C5   H5    single    0.930  0.020  1.080
 PX3  C8   H8    single    0.930  0.020  1.080
 PX3  C6   H6    single    0.930  0.020  1.080
 PX3  C9   H9    single    0.930  0.020  1.080
 PX3  C7   H7    single    0.930  0.020  1.080
 PX3  C10  H10   single    0.930  0.020  1.080
 PX3  C24  H241  single    0.970  0.020  1.090
 PX3  C24  H242  single    0.970  0.020  1.090
 PX3  C26  H261  single    0.970  0.020  1.090
 PX3  C26  H262  single    0.970  0.020  1.090
 PX3  N32  H32   single    0.890  0.020  1.040
 PX3  C27  H271  single    0.970  0.020  1.090
 PX3  C27  H272  single    0.970  0.020  1.090
 PX3  C19  H191  single    0.930  0.020  1.080
 PX3  C19  H192  single    0.930  0.020  1.080
 PX3  C20  H20   single    0.930  0.020  1.080
 PX3  C28  H281  single    0.970  0.020  1.090
 PX3  C28  H282  single    0.970  0.020  1.090
 PX3  C23  H231  single    0.970  0.020  1.090
 PX3  C23  H232  single    0.970  0.020  1.090
 PX3  C25  H251  single    0.970  0.020  1.090
 PX3  C25  H252  single    0.970  0.020  1.090
 PX3  C25  H253  single    0.970  0.020  1.090

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
 PX3  H1    C1   C3    120.00  3.000
 PX3  H1    C1   C2    120.48  3.000
 PX3  C3    C1   C2    119.52  3.000
 PX3  H2    C2   C4    119.90  3.000
 PX3  H2    C2   C1    120.31  3.000
 PX3  C4    C2   C1    119.78  3.000
 PX3  H3    C3   C11   119.69  3.000
 PX3  H3    C3   C1    119.63  3.000
 PX3  C11   C3   C1    120.67  3.000
 PX3  H4    C4   C14   119.15  3.000
 PX3  H4    C4   C2    119.56  3.000
 PX3  C14   C4   C2    121.29  3.000
 PX3  H5    C5   C15   118.79  3.000
 PX3  H5    C5   C8    118.26  3.000
 PX3  C15   C5   C8    122.94  3.000
 PX3  H6    C6   C13   119.18  3.000
 PX3  H6    C6   C9    119.66  3.000
 PX3  C13   C6   C9    121.16  3.000
 PX3  H7    C7   C13   119.67  3.000
 PX3  H7    C7   C10   118.63  3.000
 PX3  C13   C7   C10   121.70  3.000
 PX3  H8    C8   C16   122.26  3.000
 PX3  H8    C8   C5    121.76  3.000
 PX3  C16   C8   C5    115.99  3.000
 PX3  H9    C9   C18   119.42  3.000
 PX3  H9    C9   C6    120.34  3.000
 PX3  C18   C9   C6    120.25  3.000
 PX3  H10   C10  C18   121.48  3.000
 PX3  H10   C10  C7    118.90  3.000
 PX3  C18   C10  C7    119.62  3.000
 PX3  C21   C11  C14   121.36  3.000
 PX3  C21   C11  C3    118.39  3.000
 PX3  C14   C11  C3    120.10  3.000
 PX3  C22   C12  C17   119.17  3.000
 PX3  C22   C12  C15   125.07  3.000
 PX3  C17   C12  C15   115.60  3.000
 PX3  C24   C13  C7    121.10  3.000
 PX3  C24   C13  C6    120.84  3.000
 PX3  C7    C13  C6    118.01  3.000
 PX3  C26   C14  C11   120.74  3.000
 PX3  C26   C14  C4    120.56  3.000
 PX3  C11   C14  C4    118.64  3.000
 PX3  H242  C24  H241  107.51  3.000
 PX3  H242  C24  N32   110.73  3.000
 PX3  H241  C24  N32   108.13  3.000
 PX3  H242  C24  C13   110.24  3.000
 PX3  H241  C24  C13   110.65  3.000
 PX3  N32   C24  C13   109.55  3.000
 PX3  C27   C15  C12   121.49  3.000
 PX3  C27   C15  C5    118.11  3.000
 PX3  C12   C15  C5    120.30  3.000
 PX3  O37   C16  C17   109.68  3.000
 PX3  O37   C16  C8    128.39  3.000
 PX3  C17   C16  C8    121.84  3.000
 PX3  O38   C17  C16   108.38  3.000
 PX3  O38   C17  C12   128.26  3.000
 PX3  C16   C17  C12   123.21  3.000
 PX3  O39   C18  C10   124.31  3.000
 PX3  O39   C18  C9    116.44  3.000
 PX3  C10   C18  C9    119.25  3.000
 PX3  H20   C20  C28   116.61  3.000
 PX3  H20   C20  C19   119.40  3.000
 PX3  C28   C20  C19   123.99  3.000
 PX3  O35   C21  N32   124.40  3.000
 PX3  O35   C21  C11   120.92  3.000
 PX3  N32   C21  C11   114.42  3.000
 PX3  H232  C23  H231  110.30  3.000
 PX3  H232  C23  O38   109.96  3.000
 PX3  H231  C23  O38   110.02  3.000
 PX3  H232  C23  O37   109.75  3.000
 PX3  H231  C23  O37   109.88  3.000
 PX3  O38   C23  O37   106.87  3.000
 PX3  H262  C26  H261  106.45  3.000
 PX3  H262  C26  N33   107.77  3.000
 PX3  H261  C26  N33   112.44  3.000
 PX3  H262  C26  C14   108.81  3.000
 PX3  H261  C26  C14   109.19  3.000
 PX3  N33   C26  C14   111.97  3.000
 PX3  H272  C27  H271  106.44  3.000
 PX3  H272  C27  N33   108.85  3.000
 PX3  H271  C27  N33   110.53  3.000
 PX3  H272  C27  C15   109.24  3.000
 PX3  H271  C27  C15   109.39  3.000
 PX3  N33   C27  C15   112.22  3.000
 PX3  H282  C28  H281  106.06  3.000
 PX3  H282  C28  N33   109.32  3.000
 PX3  H281  C28  N33   111.80  3.000
 PX3  H282  C28  C20   108.40  3.000
 PX3  H281  C28  C20   110.12  3.000
 PX3  N33   C28  C20   110.97  3.000
 PX3  H32   N32  C21   117.13  3.000
 PX3  H32   N32  C24   116.45  3.000
 PX3  C21   N32  C24   123.25  3.000
 PX3  C28   N33  C27   112.64  3.000
 PX3  C28   N33  C26   113.42  3.000
 PX3  C27   N33  C26   111.75  3.000
 PX3  C23   O37  C16   105.22  3.000
 PX3  C23   O38  C17   105.88  3.000
 PX3  C25   O39  C18   118.48  3.000
 PX3  H192  C19  H191  116.58  3.000
 PX3  H192  C19  C20   121.63  3.000
 PX3  H191  C19  C20   121.79  3.000
 PX3  O36   C22  O34   126.56  3.000
 PX3  O36   C22  C12   116.65  3.000
 PX3  O34   C22  C12   116.72  3.000
 PX3  H253  C25  H252  108.69  3.000
 PX3  H253  C25  H251  108.74  3.000
 PX3  H252  C25  H251  108.72  3.000
 PX3  H253  C25  O39   106.55  3.000
 PX3  H252  C25  O39   112.07  3.000
 PX3  H251  C25  O39   111.96  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
 PX3  CONST_01  C14   C4   C2   C1      0.00   0.0  0
 PX3  CONST_02  C14   C11  C3   C1      0.00   0.0  0
 PX3  CONST_03  C11   C3   C1   C2      0.00   0.0  0
 PX3  CONST_04  C11   C14  C4   C2      0.00   0.0  0
 PX3  CONST_05  C4    C2   C1   C3      0.00   0.0  0
 PX3  CONST_06  C4    C14  C11  C3      0.00   0.0  0
 PX3  CONST_07  C17   C16  C8   C5      0.00   0.0  0
 PX3  CONST_08  C17   C12  C15  C5      0.00   0.0  0
 PX3  CONST_09  C10   C18  C9   C6      0.00   0.0  0
 PX3  CONST_10  C10   C7   C13  C6      0.00   0.0  0
 PX3  CONST_11  C9    C18  C10  C7      0.00   0.0  0
 PX3  CONST_12  C9    C6   C13  C7      0.00   0.0  0
 PX3  CONST_13  C12   C15  C5   C8      0.00   0.0  0
 PX3  CONST_14  C12   C17  C16  C8      0.00   0.0  0
 PX3  CONST_15  C18   C9   C6   C13     0.00   0.0  0
 PX3  CONST_16  C18   C10  C7   C13     0.00   0.0  0
 PX3  CONST_17  C16   C8   C5   C15     0.00   0.0  0
 PX3  CONST_18  C16   C17  C12  C15     0.00   0.0  0
 PX3  CONST_19  C21   C11  C3   C1    180.00   0.0  0
 PX3  CONST_20  C26   C14  C4   C2    180.00   0.0  0
 PX3  CONST_21  C26   C14  C11  C3    180.00   0.0  0
 PX3  CONST_22  C21   C11  C14  C4    180.00   0.0  0
 PX3  CONST_23  C22   C12  C15  C5    180.00   0.0  0
 PX3  CONST_24  O39   C18  C9   C6    180.00   0.0  0
 PX3  CONST_25  O39   C18  C10  C7    180.00   0.0  0
 PX3  CONST_26  C27   C15  C5   C8    180.00   0.0  0
 PX3  CONST_27  C24   C13  C6   C9    180.00   0.0  0
 PX3  CONST_28  C24   C13  C7   C10   180.00   0.0  0
 PX3  CONST_29  C22   C12  C17  C16   180.00   0.0  0
 PX3  CONST_30  C27   C15  C12  C17   180.00   0.0  0
 PX3  CONST_31  O38   C17  C12  C22     0.00   0.0  0
 PX3  CONST_32  H4    C4   C2   C1    180.00   0.0  0
 PX3  CONST_33  H3    C3   C1   C2    180.00   0.0  0
 PX3  CONST_34  H2    C2   C1   C3    180.00   0.0  0
 PX3  CONST_35  H1    C1   C2   C4    180.00   0.0  0
 PX3  CONST_36  H7    C7   C13  C6    180.00   0.0  0
 PX3  CONST_37  H6    C6   C13  C7    180.00   0.0  0
 PX3  CONST_38  H10   C10  C18  C9    180.00   0.0  0
 PX3  CONST_39  H9    C9   C18  C10   180.00   0.0  0
 PX3  CONST_40  H5    C5   C15  C12   180.00   0.0  0
 PX3  CONST_41  H8    C8   C5   C15   180.00   0.0  0
 PX3  CONST_42  C24   N32  C21  C11   180.00   0.0  0
 PX3  CONST_44  O35   C21  N32  C24     0.00   0.0  0
 PX3  Var_01    O38   C23  O37  C16    19.07  30.0  1
 PX3  Var_02    O37   C23  O38  C17   -19.72  30.0  1
 PX3  Var_03    N32   C21  C11  C3     66.09  30.0  2
 PX3  Var_04    N33   C26  C14  C4   -122.78  30.0  2
 PX3  Var_05    N33   C27  C15  C5    -87.79  30.0  2
 PX3  Var_06    N32   C24  C13  C6    100.44  30.0  2
 PX3  Var_07    O34   C22  C12  C15  -142.73  30.0  2
 PX3  Var_08    C21   N32  C24  C13   158.80  30.0  3
 PX3  Var_09    C27   N33  C26  C14  -171.18  30.0  3
 PX3  Var_10    C26   N33  C27  C15    84.08  30.0  3
 PX3  Var_11    H251  C25  O39  C18   -61.19  30.0  3
 PX3  Var_12    N33   C28  C20  C19   120.87  30.0  3
 PX3  Var_13    H191  C19  C20  C28     0.54   0.0  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
 PX3  plan-1  C1    0.020
 PX3  plan-1  C2    0.020
 PX3  plan-1  C3    0.020
 PX3  plan-1  C4    0.020
 PX3  plan-1  C11   0.020
 PX3  plan-1  C14   0.020
 PX3  plan-1  C21   0.020
 PX3  plan-1  C26   0.020
 PX3  plan-1  H1    0.020
 PX3  plan-1  H2    0.020
 PX3  plan-1  H3    0.020
 PX3  plan-1  H4    0.020
 PX3  plan-2  C6    0.020
 PX3  plan-2  C7    0.020
 PX3  plan-2  C9    0.020
 PX3  plan-2  C10   0.020
 PX3  plan-2  C13   0.020
 PX3  plan-2  C24   0.020
 PX3  plan-2  C18   0.020
 PX3  plan-2  O39   0.020
 PX3  plan-2  H6    0.020
 PX3  plan-2  H9    0.020
 PX3  plan-2  H7    0.020
 PX3  plan-2  H10   0.020
 PX3  plan-3  C5    0.020
 PX3  plan-3  C8    0.020
 PX3  plan-3  C12   0.020
 PX3  plan-3  C15   0.020
 PX3  plan-3  C16   0.020
 PX3  plan-3  C17   0.020
 PX3  plan-3  C27   0.020
 PX3  plan-3  O37   0.020
 PX3  plan-3  O38   0.020
 PX3  plan-3  H5    0.020
 PX3  plan-3  H8    0.020
 PX3  plan-3  C22   0.020
 PX3  plan-4  C11   0.020
 PX3  plan-4  C24   0.020
 PX3  plan-4  C21   0.020
 PX3  plan-4  N32   0.020
 PX3  plan-4  O35   0.020
 PX3  plan-4  H32   0.020
 PX3  plan-5  C12   0.020
 PX3  plan-5  O34   0.020
 PX3  plan-5  O36   0.020
 PX3  plan-5  C22   0.020
 PX3  plan-6  C20   0.020
 PX3  plan-6  C28   0.020
 PX3  plan-6  H191  0.020
 PX3  plan-6  H192  0.020
 PX3  plan-6  H20   0.020
 PX3  plan-6  C19   0.020

