# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 00:40:26 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: N-[(2R)-2-hydroxy-3-{[(4-phenoxyphenyl)sulfonyl]amino}propyl]-N~2~-(pyridin-4-ylcarbonyl)-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)c1ccncc1)C(=O)NC[C@@H](O)CN[S](=O)(=O)c2ccc(Oc3ccccc3)cc2
#
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
 POS  POS  N-[(2R)-2-hydroxy-3-{[(4-phenoxyphenyl)sulfonyl]amino}propyl]-N~2~-(pyridin-4-ylcarbonyl)-L-leucinamide  ligand  70  38  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_POS
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
 POS  C1    C  CR6   0   0.335  -1.8137   2.3344  -1.9150
 POS  C2    C  CR16  0  -0.304  -1.7025   1.4297  -0.8658
 POS  C3    C  CR16  0  -0.259  -2.7695   1.2710   0.0066
 POS  C4    C  CR16  0  -0.265  -3.9307   2.0160  -0.1561
 POS  C5    C  CR16  0  -0.247  -4.0230   2.9235  -1.2022
 POS  C6    C  CR16  0  -0.326  -2.9679   3.0818  -2.0909
 POS  O7    O  O2    0  -0.500  -0.7706   2.5756  -2.7730
 POS  C8    C  CR6   0   0.362  -0.0765   1.5486  -3.3183
 POS  C9    C  CR16  0  -0.321   1.2648   1.7910  -3.6046
 POS  C10   C  CR16  0  -0.206   2.0383   0.7916  -4.1583
 POS  C11   C  CR6   0  -0.235   1.4701  -0.4504  -4.4196
 POS  C12   C  CR16  0  -0.228   0.1249  -0.6834  -4.1715
 POS  C13   C  CR16  0  -0.317  -0.6565   0.3216  -3.6258
 POS  S14   S  S     0   1.376   2.5257  -1.7747  -4.9227
 POS  O15   O  OS    0  -0.661   3.4345  -1.2816  -5.9442
 POS  O16   O  OS    0  -0.654   1.6896  -2.9347  -5.1830
 POS  N17   N  NC1   0  -0.713   3.4806  -2.1422  -3.6332
 POS  C18   C  CH2   0  -0.335   2.9163  -2.6097  -2.3758
 POS  C19   C  CH1   0  -0.035   2.4058  -1.4927  -1.4625
 POS  O20   O  OH1   0  -0.649   3.3392  -0.4441  -1.3418
 POS  C21   C  CH2   0  -0.252   2.0035  -2.0556  -0.1083
 POS  N22   N  NH1   0  -0.657   1.4171  -1.0059   0.6966
 POS  C23   C  C     0   0.585   0.8697  -1.2396   1.9006
 POS  O24   O  O     0  -0.474   0.7669  -2.3547   2.3788
 POS  C25   C  CH1   0  -0.233   0.3540   0.0152   2.6212
 POS  C26   C  CH2   0  -0.447   1.4967   0.9627   2.9971
 POS  C27   C  CH1   0  -0.230   1.0530   2.2506   3.6966
 POS  C28   C  CH3   0  -0.652   2.2807   3.0866   4.0443
 POS  C29   C  CH3   0  -0.666   0.0802   3.0595   2.8459
 POS  N30   N  NH1   0  -0.635  -0.3854  -0.3522   3.7971
 POS  C31   C  C     0   0.559  -1.6081  -0.9036   3.7294
 POS  O32   O  O     0  -0.470  -2.2201  -1.0624   2.6853
 POS  C33   C  CR6   0   0.051  -2.2103  -1.2992   5.0416
 POS  C34   C  CR16  0  -0.340  -3.1062  -2.3599   5.0805
 POS  C35   C  CR16  0  -0.056  -3.6654  -2.7123   6.2985
 POS  N36   N  N     0  -0.397  -3.4074  -2.0759   7.4355
 POS  C37   C  CR16  0  -0.358  -1.9392  -0.6270   6.2271
 POS  C38   C  CR16  0  -0.054  -2.5659  -1.0514   7.3899
 POS  H2    H  HCR6  0   0.248  -0.7995   0.8469  -0.7295
 POS  H3    H  HCR6  0   0.278  -2.6913   0.5577   0.8165
 POS  H4    H  HCR6  0   0.260  -4.7578   1.8883   0.5292
 POS  H5    H  HCR6  0   0.265  -4.9230   3.5088  -1.3374
 POS  H6    H  HCR6  0   0.274  -3.0360   3.7842  -2.9116
 POS  H9    H  HCR6  0   0.287   1.6981   2.7561  -3.3772
 POS  H10   H  HCR6  0   0.288   3.0836   0.9825  -4.3615
 POS  H12   H  HCR6  0   0.292  -0.3219  -1.6438  -4.3874
 POS  H13   H  HCR6  0   0.298  -1.7050   0.1356  -3.4344
 POS  HN7   H  HNC1  0   0.410   4.2371  -1.4763  -3.5212
 POS  H181  H  HCH2  0   0.272   3.7071  -3.1718  -1.8722
 POS  H182  H  HCH2  0   0.275   2.1174  -3.3227  -2.5822
 POS  H19   H  HCH1  0   0.248   1.5198  -1.0387  -1.9119
 POS  H20   H  HOH1  0   0.452   4.1175  -0.7694  -0.8732
 POS  H211  H  HCH2  0   0.245   2.8748  -2.4933   0.3925
 POS  H212  H  HCH2  0   0.257   1.2761  -2.8571  -0.2487
 POS  HN2   H  HNH1  0   0.395   1.6168  -0.0558   0.4253
 POS  H25   H  HCH1  0   0.276  -0.3259   0.5291   1.9356
 POS  H261  H  HCH2  0   0.241   2.0450   1.2398   2.0923
 POS  H262  H  HCH2  0   0.255   2.2091   0.4266   3.6328
 POS  H27   H  HCH1  0   0.225   0.5528   1.9843   4.6334
 POS  H281  H  HCH3  0   0.231   1.9984   3.9820   4.5998
 POS  H282  H  HCH3  0   0.228   2.9903   2.5259   4.6550
 POS  H283  H  HCH3  0   0.217   2.8015   3.4107   3.1399
 POS  H291  H  HCH3  0   0.219   0.5205   3.3012   1.8753
 POS  H292  H  HCH3  0   0.228  -0.8578   2.5338   2.6645
 POS  H293  H  HCH3  0   0.237  -0.1715   4.0000   3.3376
 POS  HN3   H  HNH1  0   0.411   0.1339  -0.4366   4.6577
 POS  H34   H  HCR6  0   0.277  -3.3611  -2.9122   4.1866
 POS  H35   H  HCR6  0   0.272  -4.3543  -3.5471   6.3546
 POS  H37   H  HCR6  0   0.278  -1.2780   0.2286   6.2649
 POS  H38   H  HCR6  0   0.273  -2.3763  -0.5341   8.3233

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
 POS  C1   C2    aromatic  1.390  0.020  1.390
 POS  C1   C6    aromatic  1.386  0.020  1.386
 POS  C1   O7    single    1.372  0.020  1.372
 POS  C2   C3    aromatic  1.387  0.020  1.387
 POS  C2   H2    single    0.930  0.020  1.080
 POS  C3   C4    aromatic  1.389  0.020  1.389
 POS  C3   H3    single    0.930  0.020  1.080
 POS  C4   C5    aromatic  1.388  0.020  1.388
 POS  C4   H4    single    0.930  0.020  1.080
 POS  C5   C6    aromatic  1.388  0.020  1.388
 POS  C5   H5    single    0.930  0.020  1.080
 POS  C6   H6    single    0.930  0.020  1.080
 POS  O7   C8    single    1.354  0.020  1.354
 POS  C8   C9    aromatic  1.393  0.020  1.393
 POS  C8   C13   aromatic  1.392  0.020  1.392
 POS  C9   C10   aromatic  1.380  0.020  1.380
 POS  C9   H9    single    0.930  0.020  1.080
 POS  C10  C11   aromatic  1.391  0.020  1.391
 POS  C10  H10   single    0.930  0.020  1.080
 POS  C11  C12   aromatic  1.388  0.020  1.388
 POS  C11  S14   single    1.767  0.020  1.767
 POS  C12  C13   aromatic  1.385  0.020  1.385
 POS  C12  H12   single    0.930  0.020  1.080
 POS  C13  H13   single    0.930  0.020  1.080
 POS  S14  O15   double    1.454  0.020  1.454
 POS  S14  O16   double    1.453  0.020  1.453
 POS  S14  N17   single    1.646  0.020  1.646
 POS  N17  C18   single    1.455  0.020  1.455
 POS  N17  HN7   single    0.890  0.020  1.040
 POS  C18  C19   single    1.530  0.020  1.530
 POS  C18  H181  single    0.970  0.020  1.090
 POS  C18  H182  single    0.970  0.020  1.090
 POS  C19  O20   single    1.409  0.020  1.409
 POS  C19  C21   single    1.521  0.020  1.521
 POS  C19  H19   single    0.970  0.020  1.090
 POS  O20  H20   single    0.850  0.020  0.980
 POS  C21  N22   single    1.447  0.020  1.447
 POS  C21  H211  single    0.970  0.020  1.090
 POS  C21  H212  single    0.970  0.020  1.090
 POS  N22  C23   single    1.343  0.020  1.343
 POS  N22  HN2   single    0.860  0.020  1.020
 POS  C23  O24   double    1.218  0.020  1.218
 POS  C23  C25   single    1.536  0.020  1.536
 POS  C25  C26   single    1.531  0.020  1.531
 POS  C25  N30   single    1.437  0.020  1.437
 POS  C25  H25   single    0.970  0.020  1.090
 POS  C26  C27   single    1.531  0.020  1.531
 POS  C26  H261  single    0.970  0.020  1.090
 POS  C26  H262  single    0.970  0.020  1.090
 POS  C27  C28   single    1.525  0.020  1.525
 POS  C27  C29   single    1.525  0.020  1.525
 POS  C27  H27   single    0.970  0.020  1.090
 POS  C28  H281  single    0.970  0.020  1.090
 POS  C28  H282  single    0.970  0.020  1.090
 POS  C28  H283  single    0.970  0.020  1.090
 POS  C29  H291  single    0.970  0.020  1.090
 POS  C29  H292  single    0.970  0.020  1.090
 POS  C29  H293  single    0.970  0.020  1.090
 POS  N30  C31   single    1.343  0.020  1.343
 POS  N30  HN3   single    0.860  0.020  1.020
 POS  C31  O32   double    1.221  0.020  1.221
 POS  C31  C33   single    1.497  0.020  1.497
 POS  C33  C34   aromatic  1.389  0.020  1.389
 POS  C33  C37   aromatic  1.389  0.020  1.389
 POS  C34  C35   aromatic  1.386  0.020  1.386
 POS  C34  H34   single    0.930  0.020  1.080
 POS  C35  N36   aromatic  1.328  0.020  1.328
 POS  C35  H35   single    0.930  0.020  1.080
 POS  N36  C38   aromatic  1.327  0.020  1.327
 POS  C37  C38   aromatic  1.387  0.020  1.387
 POS  C37  H37   single    0.930  0.020  1.080
 POS  C38  H38   single    0.930  0.020  1.080

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
 POS  O7    C1   C6    117.31  3.000
 POS  O7    C1   C2    121.72  3.000
 POS  C6    C1   C2    120.88  3.000
 POS  H2    C2   C3    120.02  3.000
 POS  H2    C2   C1    120.78  3.000
 POS  C3    C2   C1    119.19  3.000
 POS  H3    C3   C4    120.11  3.000
 POS  H3    C3   C2    119.37  3.000
 POS  C4    C3   C2    120.52  3.000
 POS  H4    C4   C5    120.26  3.000
 POS  H4    C4   C3    120.10  3.000
 POS  C5    C4   C3    119.64  3.000
 POS  H5    C5   C6    119.37  3.000
 POS  H5    C5   C4    120.21  3.000
 POS  C6    C5   C4    120.43  3.000
 POS  H6    C6   C5    120.76  3.000
 POS  H6    C6   C1    119.90  3.000
 POS  C5    C6   C1    119.34  3.000
 POS  C8    O7   C1    120.54  3.000
 POS  C13   C8   C9    120.63  3.000
 POS  C13   C8   O7    122.96  3.000
 POS  C9    C8   O7    116.38  3.000
 POS  H9    C9   C10   120.39  3.000
 POS  H9    C9   C8    119.85  3.000
 POS  C10   C9   C8    119.75  3.000
 POS  H10   C10  C11   121.15  3.000
 POS  H10   C10  C9    119.29  3.000
 POS  C11   C10  C9    119.55  3.000
 POS  S14   C11  C12   120.29  3.000
 POS  S14   C11  C10   118.61  3.000
 POS  C12   C11  C10   120.83  3.000
 POS  H12   C12  C13   119.35  3.000
 POS  H12   C12  C11   120.94  3.000
 POS  C13   C12  C11   119.71  3.000
 POS  H13   C13  C12   119.46  3.000
 POS  H13   C13  C8    121.09  3.000
 POS  C12   C13  C8    119.45  3.000
 POS  N17   S14  O16   107.21  3.000
 POS  N17   S14  O15   105.28  3.000
 POS  O16   S14  O15   120.30  3.000
 POS  N17   S14  C11   106.91  3.000
 POS  O16   S14  C11   107.79  3.000
 POS  O15   S14  C11   108.63  3.000
 POS  HN7   N17  C18   113.87  3.000
 POS  HN7   N17  S14   111.88  3.000
 POS  C18   N17  S14   121.57  3.000
 POS  H182  C18  H181  106.32  3.000
 POS  H182  C18  C19   110.23  3.000
 POS  H181  C18  C19   109.98  3.000
 POS  H182  C18  N17   109.30  3.000
 POS  H181  C18  N17   106.42  3.000
 POS  C19   C18  N17   114.24  3.000
 POS  H19   C19  C21   107.79  3.000
 POS  H19   C19  O20   105.26  3.000
 POS  C21   C19  O20   111.99  3.000
 POS  H19   C19  C18   109.17  3.000
 POS  C21   C19  C18   110.46  3.000
 POS  O20   C19  C18   111.92  3.000
 POS  H20   O20  C19   108.97  3.000
 POS  H212  C21  H211  107.17  3.000
 POS  H212  C21  N22   109.52  3.000
 POS  H211  C21  N22   110.96  3.000
 POS  H212  C21  C19   109.49  3.000
 POS  H211  C21  C19   110.14  3.000
 POS  N22   C21  C19   109.52  3.000
 POS  HN2   N22  C23   119.08  3.000
 POS  HN2   N22  C21   116.98  3.000
 POS  C23   N22  C21   122.52  3.000
 POS  C25   C23  O24   122.38  3.000
 POS  C25   C23  N22   114.53  3.000
 POS  O24   C23  N22   123.08  3.000
 POS  H25   C25  N30   108.26  3.000
 POS  H25   C25  C26   109.08  3.000
 POS  N30   C25  C26   109.95  3.000
 POS  H25   C25  C23   107.37  3.000
 POS  N30   C25  C23   110.35  3.000
 POS  C26   C25  C23   111.72  3.000
 POS  H262  C26  H261  106.15  3.000
 POS  H262  C26  C27   109.58  3.000
 POS  H261  C26  C27   108.07  3.000
 POS  H262  C26  C25   108.97  3.000
 POS  H261  C26  C25   109.14  3.000
 POS  C27   C26  C25   114.60  3.000
 POS  H27   C27  C29   108.36  3.000
 POS  H27   C27  C28   107.82  3.000
 POS  C29   C27  C28   110.48  3.000
 POS  H27   C27  C26   108.58  3.000
 POS  C29   C27  C26   112.10  3.000
 POS  C28   C27  C26   109.38  3.000
 POS  H283  C28  H282  107.79  3.000
 POS  H283  C28  H281  107.53  3.000
 POS  H282  C28  H281  107.76  3.000
 POS  H283  C28  C27   110.95  3.000
 POS  H282  C28  C27   111.68  3.000
 POS  H281  C28  C27   110.95  3.000
 POS  H293  C29  H292  106.99  3.000
 POS  H293  C29  H291  107.61  3.000
 POS  H292  C29  H291  107.78  3.000
 POS  H293  C29  C27   110.68  3.000
 POS  H292  C29  C27   112.70  3.000
 POS  H291  C29  C27   110.85  3.000
 POS  HN3   N30  C31   118.51  3.000
 POS  HN3   N30  C25   117.05  3.000
 POS  C31   N30  C25   122.15  3.000
 POS  C33   C31  O32   120.91  3.000
 POS  C33   C31  N30   115.50  3.000
 POS  O32   C31  N30   123.58  3.000
 POS  C37   C33  C34   118.12  3.000
 POS  C37   C33  C31   122.79  3.000
 POS  C34   C33  C31   119.07  3.000
 POS  H34   C34  C35   120.11  3.000
 POS  H34   C34  C33   121.26  3.000
 POS  C35   C34  C33   118.63  3.000
 POS  H35   C35  N36   116.63  3.000
 POS  H35   C35  C34   119.86  3.000
 POS  N36   C35  C34   123.51  3.000
 POS  C38   N36  C35   117.64  3.000
 POS  H37   C37  C38   119.25  3.000
 POS  H37   C37  C33   122.11  3.000
 POS  C38   C37  C33   118.62  3.000
 POS  H38   C38  C37   119.79  3.000
 POS  H38   C38  N36   116.74  3.000
 POS  C37   C38  N36   123.47  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
 POS  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 POS  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 POS  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 POS  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 POS  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 POS  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 POS  CONST_07  C11   C10  C9   C8      0.00   0.0  0
 POS  CONST_08  C11   C12  C13  C8      0.00   0.0  0
 POS  CONST_09  C12   C13  C8   C9      0.00   0.0  0
 POS  CONST_10  C12   C11  C10  C9      0.00   0.0  0
 POS  CONST_11  C13   C8   C9   C10     0.00   0.0  0
 POS  CONST_12  C13   C12  C11  C10     0.00   0.0  0
 POS  CONST_13  N36   C35  C34  C33     0.00   0.0  0
 POS  CONST_14  N36   C38  C37  C33     0.00   0.0  0
 POS  CONST_15  C38   C37  C33  C34     0.00   0.0  0
 POS  CONST_16  C38   N36  C35  C34     0.00   0.0  0
 POS  CONST_17  C37   C33  C34  C35     0.00   0.0  0
 POS  CONST_18  C37   C38  N36  C35     0.00   0.0  0
 POS  CONST_19  O7    C1   C2   C3    180.00   0.0  0
 POS  CONST_20  O7    C1   C6   C5    180.00   0.0  0
 POS  CONST_21  C10   C9   C8   O7    180.00   0.0  0
 POS  CONST_22  C12   C13  C8   O7    180.00   0.0  0
 POS  CONST_23  S14   C11  C10  C9    180.00   0.0  0
 POS  CONST_24  S14   C11  C12  C13   180.00   0.0  0
 POS  CONST_25  C35   C34  C33  C31   180.00   0.0  0
 POS  CONST_26  C38   C37  C33  C31   180.00   0.0  0
 POS  CONST_27  H3    C3   C2   C1    180.00   0.0  0
 POS  CONST_28  H5    C5   C6   C1    180.00   0.0  0
 POS  CONST_29  H6    C6   C1   C2    180.00   0.0  0
 POS  CONST_30  H4    C4   C3   C2    180.00   0.0  0
 POS  CONST_31  H2    C2   C3   C4    180.00   0.0  0
 POS  CONST_32  H10   C10  C9   C8    180.00   0.0  0
 POS  CONST_33  H12   C12  C13  C8    180.00   0.0  0
 POS  CONST_34  H13   C13  C8   C9    180.00   0.0  0
 POS  CONST_35  H9    C9   C10  C11   180.00   0.0  0
 POS  CONST_36  H35   C35  C34  C33   180.00   0.0  0
 POS  CONST_37  H38   C38  C37  C33   180.00   0.0  0
 POS  CONST_38  H37   C37  C33  C34   180.00   0.0  0
 POS  CONST_39  H34   C34  C35  N36   180.00   0.0  0
 POS  CONST_40  C33   C31  N30  C25   180.00   0.0  0
 POS  CONST_41  HN3   N30  C31  C33     0.00   0.0  0
 POS  CONST_42  O24   C23  N22  C21     0.00   0.0  0
 POS  CONST_43  C25   C23  N22  C21   180.00   0.0  0
 POS  CONST_44  O32   C31  N30  C25     0.00   0.0  0
 POS  CONST_45  HN2   N22  C23  O24   180.00   0.0  0
 POS  Var_01    C9    C8   O7   C1   -149.61  30.0  2
 POS  Var_02    O15   S14  C11  C10   -45.85  30.0  2
 POS  Var_03    C34   C33  C31  N30  -151.04  30.0  2
 POS  Var_04    C18   N17  S14  C11    61.47  30.0  3
 POS  Var_05    C19   C18  N17  S14   -82.32  30.0  3
 POS  Var_06    C23   N22  C21  C19   174.38  30.0  3
 POS  Var_07    C28   C27  C26  C25   178.70  30.0  3
 POS  Var_08    H281  C28  C27  C26  -176.46  30.0  3
 POS  Var_09    H291  C29  C27  C26   -57.10  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
 POS  chir_01  C19  C18  O20  C21  positiv
 POS  chir_02  C25  N30  C23  C26  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
 POS  plan-1  C1   0.020
 POS  plan-1  C2   0.020
 POS  plan-1  C3   0.020
 POS  plan-1  C4   0.020
 POS  plan-1  C5   0.020
 POS  plan-1  C6   0.020
 POS  plan-1  O7   0.020
 POS  plan-1  H2   0.020
 POS  plan-1  H3   0.020
 POS  plan-1  H4   0.020
 POS  plan-1  H5   0.020
 POS  plan-1  H6   0.020
 POS  plan-2  O7   0.020
 POS  plan-2  C8   0.020
 POS  plan-2  C9   0.020
 POS  plan-2  C10  0.020
 POS  plan-2  C11  0.020
 POS  plan-2  C12  0.020
 POS  plan-2  C13  0.020
 POS  plan-2  S14  0.020
 POS  plan-2  H9   0.020
 POS  plan-2  H10  0.020
 POS  plan-2  H12  0.020
 POS  plan-2  H13  0.020
 POS  plan-3  C31  0.020
 POS  plan-3  C33  0.020
 POS  plan-3  C34  0.020
 POS  plan-3  C35  0.020
 POS  plan-3  N36  0.020
 POS  plan-3  C37  0.020
 POS  plan-3  C38  0.020
 POS  plan-3  H34  0.020
 POS  plan-3  H35  0.020
 POS  plan-3  H37  0.020
 POS  plan-3  H38  0.020
 POS  plan-4  C21  0.020
 POS  plan-4  N22  0.020
 POS  plan-4  C23  0.020
 POS  plan-4  O24  0.020
 POS  plan-4  C25  0.020
 POS  plan-4  HN2  0.020
 POS  plan-5  C25  0.020
 POS  plan-5  N30  0.020
 POS  plan-5  C31  0.020
 POS  plan-5  O32  0.020
 POS  plan-5  C33  0.020
 POS  plan-5  HN3  0.020

