# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 24 23:13:18 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  64  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 PERFECT
;

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  -0.256  -0.8100  -4.7517   1.4954
 PX3  C2    C  CR16  0  -0.245  -2.1907  -4.8030   1.3976
 PX3  C3    C  CR16  0  -0.266  -0.1737  -3.5187   1.5158
 PX3  C4    C  CR16  0  -0.301  -2.9147  -3.6225   1.3036
 PX3  C5    C  CR16  0  -0.330  -3.1581   2.3648   1.5710
 PX3  C6    C  CR16  0  -0.286   3.4542   0.7394  -0.8375
 PX3  C7    C  CR16  0  -0.270   4.0157  -1.0537   0.6313
 PX3  C8    C  CR16  0  -0.333  -2.3252   3.2943   2.2083
 PX3  C9    C  CR16  0  -0.329   4.6182   0.5265  -1.5549
 PX3  C10   C  CR16  0  -0.369   5.1870  -1.2860  -0.0776
 PX3  C11   C  CR6   0  -0.078  -0.9000  -2.3320   1.4357
 PX3  C12   C  CR6   0  -0.145  -1.5861   2.0589  -0.2395
 PX3  C13   C  CR6   0   0.038   3.1336  -0.0431   0.2691
 PX3  C14   C  CR6   0   0.113  -2.2944  -2.3768   1.3113
 PX3  C24   C  CH2   0  -0.326   1.8699   0.1972   1.0446
 PX3  C15   C  CR6   0   0.112  -2.8208   1.7562   0.3748
 PX3  C16   C  CR56  0   0.305  -1.1313   3.5646   1.5976
 PX3  C17   C  CR56  0   0.334  -0.7708   2.9585   0.4029
 PX3  C18   C  CR6   0   0.372   5.4961  -0.4914  -1.1807
 PX3  C20   C  C1    0  -0.142  -3.4808  -1.1783  -2.6013
 PX3  C21   C  C     0   0.509  -0.1491  -1.0491   1.6356
 PX3  C23   C  CH2   0   0.061   0.9266   4.2147   1.0847
 PX3  C25   C  CH3   0  -0.437   7.5440  -1.6254  -1.5660
 PX3  C26   C  CH2   0  -0.385  -3.1406  -1.1428   1.1386
 PX3  C27   C  CH2   0  -0.403  -3.7295   0.7153  -0.2233
 PX3  C28   C  CH2   0  -0.344  -3.7350  -1.5134  -1.1638
 PX3  N32   N  NH1   0  -0.621   0.9543  -0.9142   0.8849
 PX3  N33   N  NT    0  -0.395  -3.0990  -0.6008  -0.2178
 PX3  O34   O  OH1   0  -0.568  -0.0104   0.9792  -1.5921
 PX3  O35   O  O     0  -0.481  -0.4722  -0.2394   2.4933
 PX3  O36   O  O     0  -0.430  -1.9117   1.6331  -2.5536
 PX3  O37   O  O     0  -0.483  -0.1618   4.4368   1.9679
 PX3  O38   O  O     0  -0.482   0.4225   3.4508  -0.0046
 PX3  O39   O  O2    0  -0.471   6.6055  -0.6332  -1.9309
 PX3  H1    H  HCR6  0   0.260  -0.2280  -5.6607   1.5706
 PX3  H2    H  HCR6  0   0.260  -2.7056  -5.7549   1.3912
 PX3  H3    H  HCR6  0   0.261   0.9032  -3.4826   1.6241
 PX3  H4    H  HCR6  0   0.260  -3.9945  -3.6663   1.2188
 PX3  H5    H  HCR6  0   0.259  -4.1001   2.1061   2.0380
 PX3  H8    H  HCR6  0   0.276  -2.6146   3.7664   3.1371
 PX3  H6    H  HCR6  0   0.250   2.7825   1.5326  -1.1436
 PX3  H9    H  HCR6  0   0.262   4.8526   1.1470  -2.4110
 PX3  H7    H  HCR6  0   0.256   3.7983  -1.6789   1.4897
 PX3  H10   H  HCR6  0   0.279   5.8434  -2.0818   0.2476
 PX3  H241  H  HCH2  0   0.251   2.0932   0.3133   2.1073
 PX3  H242  H  HCH2  0   0.261   1.4074   1.1262   0.7117
 PX3  H261  H  HCH2  0   0.217  -4.1765  -1.3864   1.4288
 PX3  H262  H  HCH2  0   0.276  -2.8004  -0.3642   1.8186
 PX3  H32   H  HNH1  0   0.401   1.0756  -1.5179   0.0881
 PX3  H271  H  HCH2  0   0.231  -4.6827   0.7091   0.3288
 PX3  H272  H  HCH2  0   0.268  -3.9772   0.9902  -1.2472
 PX3  H191  H  H     0   0.230  -2.4561  -2.9478  -3.1269
 PX3  H192  H  H     0   0.234  -2.7124  -1.7281  -4.4840
 PX3  H20   H  H     0   0.241  -3.8643  -0.2360  -2.9757
 PX3  H281  H  HCH2  0   0.204  -4.8249  -1.5648  -0.9895
 PX3  H282  H  HCH2  0   0.252  -3.3504  -2.5176  -0.9824
 PX3  H34   H  HOH1  0   0.482   0.2127   0.6977  -2.4924
 PX3  H231  H  HCH2  0   0.254   1.3108   5.1664   0.7198
 PX3  H232  H  HCH2  0   0.233   1.7151   3.6519   1.5965
 PX3  H251  H  HCH3  0   0.228   7.9435  -1.4608  -0.5618
 PX3  H252  H  HCH3  0   0.228   7.1175  -2.6307  -1.6143
 PX3  H253  H  HCH3  0   0.260   8.3593  -1.5578  -2.2818
 PX3  C22   C  C     0   0.492  -1.2133   1.5263  -1.5771
 PX3  C19   C  C2    0  -0.535  -2.8528  -1.9896  -3.4430

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  1.385  0.020  1.385
 PX3  C1   C3    aromatic  1.388  0.020  1.388
 PX3  C2   C4    aromatic  1.388  0.020  1.388
 PX3  C3   C11   aromatic  1.394  0.020  1.394
 PX3  C4   C14   aromatic  1.392  0.020  1.392
 PX3  C5   C8    aromatic  1.401  0.020  1.401
 PX3  C5   C15   aromatic  1.384  0.020  1.384
 PX3  C6   C9    aromatic  1.384  0.020  1.384
 PX3  C6   C13   aromatic  1.393  0.020  1.393
 PX3  C7   C10   aromatic  1.389  0.020  1.389
 PX3  C7   C13   aromatic  1.389  0.020  1.389
 PX3  C8   C16   aromatic  1.368  0.020  1.368
 PX3  C9   C18   aromatic  1.395  0.020  1.395
 PX3  C10  C18   aromatic  1.394  0.020  1.394
 PX3  C11  C14   aromatic  1.401  0.020  1.401
 PX3  C11  C21   single    1.500  0.020  1.500
 PX3  C12  C15   aromatic  1.412  0.020  1.412
 PX3  C12  C17   aromatic  1.374  0.020  1.374
 PX3  C12  C22   single    1.487  0.020  1.487
 PX3  C13  C24   single    1.502  0.020  1.502
 PX3  C14  C26   single    1.506  0.020  1.506
 PX3  C24  N32   single    1.449  0.020  1.449
 PX3  C15  C27   single    1.506  0.020  1.506
 PX3  C16  C17   aromatic  1.387  0.020  1.387
 PX3  C16  O37   single    1.356  0.020  1.356
 PX3  C17  O38   single    1.354  0.020  1.354
 PX3  C18  O39   single    1.347  0.020  1.347
 PX3  C19  C20   double    1.327  0.020  1.327
 PX3  C20  C28   single    1.498  0.020  1.498
 PX3  C21  N32   single    1.341  0.020  1.341
 PX3  C21  O35   double    1.223  0.020  1.223
 PX3  C22  O34   single    1.322  0.020  1.322
 PX3  C22  O36   double    1.205  0.020  1.205
 PX3  C23  O37   single    1.419  0.020  1.419
 PX3  C23  O38   single    1.423  0.020  1.423
 PX3  C25  O39   single    1.414  0.020  1.414
 PX3  C26  N33   single    1.461  0.020  1.461
 PX3  C27  N33   single    1.459  0.020  1.459
 PX3  C28  N33   single    1.460  0.020  1.460
 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    0.860  0.020  1.020
 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  O34  H34   single    0.850  0.020  0.980
 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    119.92  3.000
 PX3  H1    C1   C2    120.66  3.000
 PX3  C3    C1   C2    119.42  3.000
 PX3  H2    C2   C4    119.96  3.000
 PX3  H2    C2   C1    120.48  3.000
 PX3  C4    C2   C1    119.55  3.000
 PX3  H3    C3   C11   119.72  3.000
 PX3  H3    C3   C1    119.15  3.000
 PX3  C11   C3   C1    121.11  3.000
 PX3  H4    C4   C14   118.73  3.000
 PX3  H4    C4   C2    119.37  3.000
 PX3  C14   C4   C2    121.90  3.000
 PX3  H5    C5   C15   118.67  3.000
 PX3  H5    C5   C8    118.65  3.000
 PX3  C15   C5   C8    122.68  3.000
 PX3  H6    C6   C13   119.54  3.000
 PX3  H6    C6   C9    119.18  3.000
 PX3  C13   C6   C9    121.27  3.000
 PX3  H7    C7   C13   119.90  3.000
 PX3  H7    C7   C10   118.49  3.000
 PX3  C13   C7   C10   121.61  3.000
 PX3  H8    C8   C16   122.05  3.000
 PX3  H8    C8   C5    121.41  3.000
 PX3  C16   C8   C5    116.54  3.000
 PX3  H9    C9   C18   119.59  3.000
 PX3  H9    C9   C6    120.25  3.000
 PX3  C18   C9   C6    120.16  3.000
 PX3  H10   C10  C18   121.51  3.000
 PX3  H10   C10  C7    118.78  3.000
 PX3  C18   C10  C7    119.71  3.000
 PX3  C21   C11  C14   122.52  3.000
 PX3  C21   C11  C3    117.37  3.000
 PX3  C14   C11  C3    119.79  3.000
 PX3  C22   C12  C17   120.42  3.000
 PX3  C22   C12  C15   122.26  3.000
 PX3  C17   C12  C15   117.13  3.000
 PX3  C24   C13  C7    121.06  3.000
 PX3  C24   C13  C6    120.93  3.000
 PX3  C7    C13  C6    118.01  3.000
 PX3  C26   C14  C11   122.91  3.000
 PX3  C26   C14  C4    118.83  3.000
 PX3  C11   C14  C4    118.22  3.000
 PX3  H242  C24  H241  107.06  3.000
 PX3  H242  C24  N32   110.62  3.000
 PX3  H241  C24  N32   108.55  3.000
 PX3  H242  C24  C13   109.61  3.000
 PX3  H241  C24  C13   110.33  3.000
 PX3  N32   C24  C13   110.61  3.000
 PX3  C27   C15  C12   120.21  3.000
 PX3  C27   C15  C5    120.02  3.000
 PX3  C12   C15  C5    119.67  3.000
 PX3  O37   C16  C17   109.30  3.000
 PX3  O37   C16  C8    129.00  3.000
 PX3  C17   C16  C8    121.66  3.000
 PX3  O38   C17  C16   109.23  3.000
 PX3  O38   C17  C12   128.36  3.000
 PX3  C16   C17  C12   122.32  3.000
 PX3  O39   C18  C10   124.29  3.000
 PX3  O39   C18  C9    116.47  3.000
 PX3  C10   C18  C9    119.24  3.000
 PX3  H20   C20  C28   117.77  3.000
 PX3  H20   C20  C19   118.67  3.000
 PX3  C28   C20  C19   123.53  3.000
 PX3  O35   C21  N32   122.90  3.000
 PX3  O35   C21  C11   121.84  3.000
 PX3  N32   C21  C11   115.04  3.000
 PX3  H232  C23  H231  110.58  3.000
 PX3  H232  C23  O38   109.68  3.000
 PX3  H231  C23  O38   109.73  3.000
 PX3  H232  C23  O37   109.98  3.000
 PX3  H231  C23  O37   110.01  3.000
 PX3  O38   C23  O37   106.78  3.000
 PX3  H253  C25  H252  108.71  3.000
 PX3  H253  C25  H251  108.75  3.000
 PX3  H252  C25  H251  108.76  3.000
 PX3  H253  C25  O39   106.52  3.000
 PX3  H252  C25  O39   112.03  3.000
 PX3  H251  C25  O39   111.96  3.000
 PX3  H262  C26  H261  106.70  3.000
 PX3  H262  C26  N33   107.80  3.000
 PX3  H261  C26  N33   110.66  3.000
 PX3  H262  C26  C14   109.81  3.000
 PX3  H261  C26  C14   108.46  3.000
 PX3  N33   C26  C14   113.22  3.000
 PX3  H272  C27  H271  106.02  3.000
 PX3  H272  C27  N33   109.25  3.000
 PX3  H271  C27  N33   111.52  3.000
 PX3  H272  C27  C15   109.66  3.000
 PX3  H271  C27  C15   109.09  3.000
 PX3  N33   C27  C15   111.17  3.000
 PX3  H282  C28  H281  106.19  3.000
 PX3  H282  C28  N33   108.31  3.000
 PX3  H281  C28  N33   110.88  3.000
 PX3  H282  C28  C20   107.80  3.000
 PX3  H281  C28  C20   109.22  3.000
 PX3  N33   C28  C20   114.08  3.000
 PX3  H32   N32  C21   118.79  3.000
 PX3  H32   N32  C24   118.10  3.000
 PX3  C21   N32  C24   122.36  3.000
 PX3  C28   N33  C27   111.90  3.000
 PX3  C28   N33  C26   110.93  3.000
 PX3  C27   N33  C26   109.01  3.000
 PX3  H34   O34  C22   109.89  3.000
 PX3  C23   O37  C16   106.13  3.000
 PX3  C23   O38  C17   106.09  3.000
 PX3  C25   O39  C18   118.49  3.000
 PX3  O36   C22  O34   123.70  3.000
 PX3  O36   C22  C12   123.49  3.000
 PX3  O34   C22  C12   112.74  3.000
 PX3  H192  C19  H191  116.52  3.000
 PX3  H192  C19  C20   121.58  3.000
 PX3  H191  C19  C20   121.90  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  H34   O34  C22  C12   180.00   0.0  0
 PX3  CONST_45  O35   C21  N32  C24     0.00   0.0  0
 PX3  Var_01    O38   C23  O37  C16    15.05  30.0  1
 PX3  Var_02    O37   C23  O38  C17   -15.48  30.0  1
 PX3  Var_03    N32   C21  C11  C3     51.07  30.0  2
 PX3  Var_04    N33   C26  C14  C4   -100.70  30.0  2
 PX3  Var_05    N33   C27  C15  C5   -113.19  30.0  2
 PX3  Var_06    N32   C24  C13  C6    112.56  30.0  2
 PX3  Var_07    O34   C22  C12  C15  -130.43  30.0  2
 PX3  Var_08    C21   N32  C24  C13   169.17  30.0  3
 PX3  Var_09    C27   N33  C26  C14  -169.24  30.0  3
 PX3  Var_10    C26   N33  C27  C15    76.03  30.0  3
 PX3  Var_11    H251  C25  O39  C18   -60.22  30.0  3
 PX3  Var_12    N33   C28  C20  C19   118.36  30.0  3
 PX3  Var_13    H191  C19  C20  C28    -1.73   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  H34   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

