# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 01:51:22 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: 3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc(c1)c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2
#
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
 18I  18I  3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide  ligand  59  37  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_18I
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
 18I  C1    C  CR16  0  -0.419  -6.9605  -1.4960   0.5111
 18I  F1    F  F     0  -0.314   7.8686   0.4033  -1.5581
 18I  N1    N  N     0  -0.416  -8.0118  -3.3127  -0.6362
 18I  O1    O  O     0  -0.467  -1.1268  -1.2361   1.8892
 18I  C2    C  CR16  0  -0.062  -8.0383  -2.3166   0.2443
 18I  F2    F  F     0  -0.295   0.9415  -3.0925   1.2462
 18I  C3    C  CR16  0  -0.069  -6.8671  -3.5028  -1.2797
 18I  N3    N  NH1   0  -0.627  -1.1977   0.0117   0.0111
 18I  C4    C  CR16  0  -0.376  -5.7194  -2.7466  -1.0974
 18I  N4    N  NR15  0  -0.685  -1.1883   4.4392   0.8790
 18I  C5    C  CR6   0   0.470  -5.7596  -1.7045  -0.1709
 18I  C6    C  C     0   0.550  -3.4428  -0.8472  -0.3977
 18I  C7    C  CH1   0  -0.211  -2.5949   0.3211   0.1053
 18I  C9    C  CR6   0  -0.282   0.9209  -0.7930   0.7566
 18I  C10   C  CR16  0  -0.232   1.6659   0.3388   0.4295
 18I  C11   C  CR16  0  -0.312   3.0444   0.2841   0.3251
 18I  C12   C  CR6   0   0.110   3.7252  -0.9142   0.5395
 18I  C13   C  CR6   0   0.105   5.1956  -0.9823   0.4346
 18I  C14   C  CR16  0  -0.316   5.9364  -1.7877   1.3003
 18I  C15   C  CR16  0  -0.224   7.3182  -1.8437   1.1984
 18I  C16   C  CR16  0  -0.417   7.9892  -1.1039   0.2348
 18I  C17   C  CR6   0   0.550   7.2390  -0.3121  -0.6129
 18I  C18   C  CR16  0  -0.471   5.8635  -0.2341  -0.5349
 18I  C19   C  CR16  0  -0.473   2.9901  -2.0551   0.8590
 18I  C20   C  CR6   0   0.581   1.6182  -1.9742   0.9676
 18I  C21   C  CH2   0  -0.574  -2.9188   1.5947  -0.7012
 18I  C22   C  CR5   0   0.017  -2.0507   2.7392  -0.2955
 18I  C23   C  CR15  0  -0.070  -2.2476   3.5869   0.7583
 18I  C24   C  CR56  0   0.362  -0.2713   4.1638  -0.0922
 18I  C25   C  CR16  0  -0.307   0.9713   4.7376  -0.3575
 18I  C26   C  CR16  0  -0.278   1.6966   4.2279  -1.4174
 18I  C27   C  CR16  0  -0.263   1.1969   3.1797  -2.2080
 18I  C28   C  CR16  0  -0.384  -0.0361   2.6170  -1.9449
 18I  C29   C  CR56  0   0.012  -0.7864   3.0994  -0.8652
 18I  H1    H  HCR6  0   0.285  -7.0551  -0.7038   1.2428
 18I  H2    H  HCR6  0   0.268  -8.9715  -2.1571   0.7728
 18I  HN2   H  HNH1  0   0.424  -4.8952  -0.1627   0.8293
 18I  H3    H  HCR6  0   0.266  -6.8455  -4.3152  -1.9975
 18I  HN3   H  HNH1  0   0.409  -0.7023   0.2669  -0.8281
 18I  H4    H  HCR6  0   0.291  -4.8364  -2.9800  -1.6675
 18I  HN4   H  HNR5  0   0.410  -1.1067   5.1583   1.5776
 18I  H7    H  HCH1  0   0.296  -2.8321   0.5182   1.1540
 18I  H10   H  HCR6  0   0.287   1.1659   1.2876   0.2800
 18I  H11   H  HCR6  0   0.265   3.5922   1.1901   0.1036
 18I  H14   H  HCR6  0   0.265   5.4362  -2.3566   2.0732
 18I  H15   H  HCR6  0   0.274   7.8829  -2.4648   1.8804
 18I  H16   H  HCR6  0   0.284   9.0667  -1.1429   0.1442
 18I  H18   H  HCR6  0   0.279   5.3204   0.3839  -1.2389
 18I  H19   H  HCR6  0   0.284   3.4755  -3.0124   1.0018
 18I  H21   H  HCH2  0   0.270  -2.8060   1.3899  -1.7697
 18I  H21A  H  HCH2  0   0.281  -3.9716   1.8379  -0.5474
 18I  H23   H  HCR5  0   0.285  -3.0764   3.6406   1.4471
 18I  H25   H  HCR6  0   0.261   1.3579   5.5494   0.2456
 18I  H26   H  HCR6  0   0.250   2.6677   4.6473  -1.6461
 18I  H27   H  HCR6  0   0.248   1.7902   2.8095  -3.0339
 18I  H28   H  HCR6  0   0.245  -0.4130   1.8147  -2.5706
 18I  N2    N  NH1   0  -0.743  -4.6997  -0.8590   0.1242
 18I  C8    C  C     0   0.539  -0.5587  -0.7171   0.9429
 18I  O2    O  O     0  -0.436  -3.0263  -1.6442  -1.2098

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
 18I  C1   C2    aromatic  1.381  0.020  1.381
 18I  C1   C5    aromatic  1.397  0.020  1.397
 18I  F1   C17   single    1.342  0.020  1.342
 18I  N1   C2    aromatic  1.330  0.020  1.330
 18I  N1   C3    aromatic  1.327  0.020  1.327
 18I  O1   C8    double    1.220  0.020  1.220
 18I  F2   C20   single    1.336  0.020  1.336
 18I  N2   C5    single    1.388  0.020  1.388
 18I  N2   C6    single    1.361  0.020  1.361
 18I  O2   C6    double    1.212  0.020  1.212
 18I  C3   C4    aromatic  1.386  0.020  1.386
 18I  N3   C7    single    1.434  0.020  1.434
 18I  N3   C8    single    1.345  0.020  1.345
 18I  C4   C5    aromatic  1.395  0.020  1.395
 18I  N4   C23   aromatic  1.365  0.020  1.365
 18I  N4   C24   aromatic  1.364  0.020  1.364
 18I  C6   C7    single    1.529  0.020  1.529
 18I  C7   C21   single    1.542  0.020  1.542
 18I  C8   C9    single    1.493  0.020  1.493
 18I  C9   C10   aromatic  1.394  0.020  1.394
 18I  C9   C20   aromatic  1.388  0.020  1.388
 18I  C10  C11   aromatic  1.383  0.020  1.383
 18I  C11  C12   aromatic  1.395  0.020  1.395
 18I  C12  C13   single    1.476  0.020  1.476
 18I  C12  C19   aromatic  1.394  0.020  1.394
 18I  C13  C14   aromatic  1.395  0.020  1.395
 18I  C13  C18   aromatic  1.395  0.020  1.395
 18I  C14  C15   aromatic  1.387  0.020  1.387
 18I  C15  C16   aromatic  1.388  0.020  1.388
 18I  C16  C17   aromatic  1.381  0.020  1.381
 18I  C17  C18   aromatic  1.380  0.020  1.380
 18I  C19  C20   aromatic  1.379  0.020  1.379
 18I  C21  C22   single    1.493  0.020  1.493
 18I  C22  C23   aromatic  1.367  0.020  1.367
 18I  C22  C29   aromatic  1.433  0.020  1.433
 18I  C24  C25   aromatic  1.394  0.020  1.394
 18I  C24  C29   aromatic  1.413  0.020  1.413
 18I  C25  C26   aromatic  1.382  0.020  1.382
 18I  C26  C27   aromatic  1.405  0.020  1.405
 18I  C27  C28   aromatic  1.381  0.020  1.381
 18I  C28  C29   aromatic  1.401  0.020  1.401
 18I  C1   H1    single    0.930  0.020  1.080
 18I  C2   H2    single    0.930  0.020  1.080
 18I  N2   HN2   single    0.860  0.020  1.020
 18I  C3   H3    single    0.930  0.020  1.080
 18I  N3   HN3   single    0.860  0.020  1.020
 18I  C4   H4    single    0.930  0.020  1.080
 18I  N4   HN4   single    0.860  0.020  1.020
 18I  C7   H7    single    0.970  0.020  1.090
 18I  C10  H10   single    0.930  0.020  1.080
 18I  C11  H11   single    0.930  0.020  1.080
 18I  C14  H14   single    0.930  0.020  1.080
 18I  C15  H15   single    0.930  0.020  1.080
 18I  C16  H16   single    0.930  0.020  1.080
 18I  C18  H18   single    0.930  0.020  1.080
 18I  C19  H19   single    0.930  0.020  1.080
 18I  C21  H21   single    0.970  0.020  1.090
 18I  C21  H21A  single    0.970  0.020  1.090
 18I  C23  H23   single    0.930  0.020  1.080
 18I  C25  H25   single    0.930  0.020  1.080
 18I  C26  H26   single    0.930  0.020  1.080
 18I  C27  H27   single    0.930  0.020  1.080
 18I  C28  H28   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
 18I  H1    C1   C5   120.96  3.000
 18I  H1    C1   C2   119.82  3.000
 18I  C5    C1   C2   119.22  3.000
 18I  C3    N1   C2   116.46  3.000
 18I  H2    C2   N1   116.75  3.000
 18I  H2    C2   C1   119.36  3.000
 18I  N1    C2   C1   123.89  3.000
 18I  H3    C3   C4   118.63  3.000
 18I  H3    C3   N1   116.46  3.000
 18I  C4    C3   N1   124.91  3.000
 18I  HN3   N3   C8   118.75  3.000
 18I  HN3   N3   C7   118.63  3.000
 18I  C8    N3   C7   122.30  3.000
 18I  H4    C4   C5   122.49  3.000
 18I  H4    C4   C3   119.41  3.000
 18I  C5    C4   C3   118.09  3.000
 18I  HN4   N4   C24  125.76  3.000
 18I  HN4   N4   C23  124.80  3.000
 18I  C24   N4   C23  109.44  3.000
 18I  C4    C5   N2   125.06  3.000
 18I  C4    C5   C1   117.42  3.000
 18I  N2    C5   C1   117.51  3.000
 18I  C7    C6   O2   122.18  3.000
 18I  C7    C6   N2   113.12  3.000
 18I  O2    C6   N2   124.66  3.000
 18I  H7    C7   C21  107.89  3.000
 18I  H7    C7   C6   109.45  3.000
 18I  C21   C7   C6   110.04  3.000
 18I  H7    C7   N3   108.26  3.000
 18I  C21   C7   N3   110.40  3.000
 18I  C6    C7   N3   110.73  3.000
 18I  C20   C9   C10  117.27  3.000
 18I  C20   C9   C8   121.48  3.000
 18I  C10   C9   C8   121.17  3.000
 18I  H10   C10  C11  118.97  3.000
 18I  H10   C10  C9   119.80  3.000
 18I  C11   C10  C9   121.21  3.000
 18I  H11   C11  C12  120.25  3.000
 18I  H11   C11  C10  119.14  3.000
 18I  C12   C11  C10  120.58  3.000
 18I  C19   C12  C13  120.26  3.000
 18I  C19   C12  C11  118.74  3.000
 18I  C13   C12  C11  121.00  3.000
 18I  C18   C13  C14  119.12  3.000
 18I  C18   C13  C12  120.12  3.000
 18I  C14   C13  C12  120.76  3.000
 18I  H14   C14  C15  119.46  3.000
 18I  H14   C14  C13  120.07  3.000
 18I  C15   C14  C13  120.45  3.000
 18I  H15   C15  C16  119.43  3.000
 18I  H15   C15  C14  119.81  3.000
 18I  C16   C15  C14  120.75  3.000
 18I  H16   C16  C17  120.67  3.000
 18I  H16   C16  C15  121.37  3.000
 18I  C17   C16  C15  117.97  3.000
 18I  C18   C17  C16  122.62  3.000
 18I  C18   C17  F1   118.51  3.000
 18I  C16   C17  F1   118.88  3.000
 18I  H18   C18  C17  119.70  3.000
 18I  H18   C18  C13  121.19  3.000
 18I  C17   C18  C13  119.09  3.000
 18I  H19   C19  C20  119.18  3.000
 18I  H19   C19  C12  121.15  3.000
 18I  C20   C19  C12  119.65  3.000
 18I  C19   C20  C9   122.55  3.000
 18I  C19   C20  F2   118.11  3.000
 18I  C9    C20  F2   119.30  3.000
 18I  H21A  C21  H21  106.19  3.000
 18I  H21A  C21  C22  110.60  3.000
 18I  H21   C21  C22  110.44  3.000
 18I  H21A  C21  C7   108.24  3.000
 18I  H21   C21  C7   109.55  3.000
 18I  C22   C21  C7   111.66  3.000
 18I  C29   C22  C23  106.13  3.000
 18I  C29   C22  C21  126.72  3.000
 18I  C23   C22  C21  126.97  3.000
 18I  H23   C23  C22  129.32  3.000
 18I  H23   C23  N4   120.58  3.000
 18I  C22   C23  N4   110.10  3.000
 18I  C29   C24  C25  122.07  3.000
 18I  C29   C24  N4   107.25  3.000
 18I  C25   C24  N4   130.67  3.000
 18I  H25   C25  C26  121.09  3.000
 18I  H25   C25  C24  121.39  3.000
 18I  C26   C25  C24  117.52  3.000
 18I  H26   C26  C27  119.30  3.000
 18I  H26   C26  C25  119.35  3.000
 18I  C27   C26  C25  121.34  3.000
 18I  H27   C27  C28  119.71  3.000
 18I  H27   C27  C26  119.32  3.000
 18I  C28   C27  C26  120.97  3.000
 18I  H28   C28  C29  120.87  3.000
 18I  H28   C28  C27  120.11  3.000
 18I  C29   C28  C27  119.01  3.000
 18I  C28   C29  C24  119.08  3.000
 18I  C28   C29  C22  133.84  3.000
 18I  C24   C29  C22  107.08  3.000
 18I  HN2   N2   C6   116.14  3.000
 18I  HN2   N2   C5   114.88  3.000
 18I  C6    N2   C5   128.99  3.000
 18I  C9    C8   N3   114.33  3.000
 18I  C9    C8   O1   122.46  3.000
 18I  N3    C8   O1   123.16  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
 18I  CONST_01  C3   N1   C2   C1      0.00   0.0  0
 18I  CONST_02  C3   C4   C5   C1      0.00   0.0  0
 18I  CONST_03  C5   C1   C2   N1      0.00   0.0  0
 18I  CONST_04  C5   C4   C3   N1      0.00   0.0  0
 18I  CONST_05  C4   C5   C1   C2      0.00   0.0  0
 18I  CONST_06  C4   C3   N1   C2      0.00   0.0  0
 18I  CONST_07  C29  C22  C23  N4      0.00   0.0  0
 18I  CONST_08  C26  C25  C24  N4    180.00   0.0  0
 18I  CONST_09  C22  C29  C24  N4      0.00   0.0  0
 18I  CONST_10  C28  C29  C24  N4    180.00   0.0  0
 18I  CONST_11  C12  C11  C10  C9      0.00   0.0  0
 18I  CONST_12  C12  C19  C20  C9      0.00   0.0  0
 18I  CONST_13  C19  C20  C9   C10     0.00   0.0  0
 18I  CONST_14  C13  C12  C11  C10   180.00   0.0  0
 18I  CONST_15  C19  C12  C11  C10     0.00   0.0  0
 18I  CONST_16  C20  C9   C10  C11     0.00   0.0  0
 18I  CONST_19  C20  C19  C12  C11     0.00   0.0  0
 18I  CONST_20  C15  C14  C13  C12   180.00   0.0  0
 18I  CONST_21  C17  C18  C13  C12   180.00   0.0  0
 18I  CONST_22  C20  C19  C12  C13   180.00   0.0  0
 18I  CONST_23  C16  C15  C14  C13     0.00   0.0  0
 18I  CONST_24  C16  C17  C18  C13     0.00   0.0  0
 18I  CONST_26  C17  C18  C13  C14     0.00   0.0  0
 18I  CONST_27  C17  C16  C15  C14     0.00   0.0  0
 18I  CONST_28  C18  C13  C14  C15     0.00   0.0  0
 18I  CONST_29  C18  C17  C16  C15     0.00   0.0  0
 18I  CONST_31  C24  N4   C23  C22     0.00   0.0  0
 18I  CONST_32  C25  C24  C29  C22   180.00   0.0  0
 18I  CONST_33  C27  C28  C29  C22   180.00   0.0  0
 18I  CONST_34  C25  C24  N4   C23   180.00   0.0  0
 18I  CONST_35  C29  C24  N4   C23     0.00   0.0  0
 18I  CONST_36  C24  C29  C22  C23     0.00   0.0  0
 18I  CONST_37  C28  C29  C22  C23   180.00   0.0  0
 18I  CONST_38  C27  C26  C25  C24     0.00   0.0  0
 18I  CONST_39  C27  C28  C29  C24     0.00   0.0  0
 18I  CONST_40  C28  C29  C24  C25     0.00   0.0  0
 18I  CONST_41  C28  C27  C26  C25     0.00   0.0  0
 18I  CONST_42  C29  C24  C25  C26     0.00   0.0  0
 18I  CONST_43  C29  C28  C27  C26     0.00   0.0  0
 18I  CONST_44  C15  C16  C17  F1    180.00   0.0  0
 18I  CONST_45  C13  C18  C17  F1    180.00   0.0  0
 18I  CONST_46  N2   C5   C1   C2    180.00   0.0  0
 18I  CONST_47  C10  C9   C20  F2    180.00   0.0  0
 18I  CONST_48  C12  C19  C20  F2    180.00   0.0  0
 18I  CONST_49  C3   C4   C5   N2    180.00   0.0  0
 18I  CONST_50  C21  C22  C23  N4    180.00   0.0  0
 18I  CONST_51  C11  C10  C9   C8    180.00   0.0  0
 18I  CONST_52  C19  C20  C9   C8    180.00   0.0  0
 18I  CONST_53  C24  C29  C22  C21   180.00   0.0  0
 18I  CONST_54  C28  C29  C22  C21     0.00   0.0  0
 18I  CONST_55  H4   C4   C5   C1    180.00   0.0  0
 18I  CONST_56  H1   C1   C2   N1    180.00   0.0  0
 18I  CONST_57  H3   C3   N1   C2    180.00   0.0  0
 18I  CONST_58  H2   C2   N1   C3    180.00   0.0  0
 18I  CONST_59  H25  C25  C24  N4      0.00   0.0  0
 18I  CONST_60  H11  C11  C10  C9    180.00   0.0  0
 18I  CONST_61  H19  C19  C20  C9    180.00   0.0  0
 18I  CONST_62  H10  C10  C11  C12   180.00   0.0  0
 18I  CONST_63  H14  C14  C13  C12     0.00   0.0  0
 18I  CONST_64  H18  C18  C13  C12     0.00   0.0  0
 18I  CONST_65  H15  C15  C14  C13   180.00   0.0  0
 18I  CONST_66  H16  C16  C15  C14   180.00   0.0  0
 18I  CONST_67  HN4  N4   C23  C22   180.00   0.0  0
 18I  CONST_68  H28  C28  C29  C22     0.00   0.0  0
 18I  CONST_69  H23  C23  N4   C24   180.00   0.0  0
 18I  CONST_70  H26  C26  C25  C24   180.00   0.0  0
 18I  CONST_71  H27  C27  C26  C25   180.00   0.0  0
 18I  CONST_72  C6   N2   C5   C1    180.00   0.0  0
 18I  CONST_73  C6   N2   C5   C4      0.00   0.0  0
 18I  CONST_74  HN2  N2   C5   C1      0.00   0.0  0
 18I  CONST_75  C5   N2   C6   O2      0.00   0.0  0
 18I  CONST_76  C7   C6   N2   C5    180.00   0.0  0
 18I  CONST_77  C9   C8   N3   C7    180.00   0.0  0
 18I  CONST_78  HN3  N3   C8   C9      0.00   0.0  0
 18I  CONST_79  C7   N3   C8   O1      0.00   0.0  0
 18I  Var_01    C10  C9   C8   O1   -133.69  30.0  2
 18I  Var_02    C23  C22  C21  C7    -83.61  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
 18I  chir_01  C7  N3  C6  C21  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
 18I  plan-1  C1   0.020
 18I  plan-1  N1   0.020
 18I  plan-1  C2   0.020
 18I  plan-1  C3   0.020
 18I  plan-1  C4   0.020
 18I  plan-1  C5   0.020
 18I  plan-1  H1   0.020
 18I  plan-1  H2   0.020
 18I  plan-1  H3   0.020
 18I  plan-1  H4   0.020
 18I  plan-1  N2   0.020
 18I  plan-2  F2   0.020
 18I  plan-2  C9   0.020
 18I  plan-2  C10  0.020
 18I  plan-2  C11  0.020
 18I  plan-2  C12  0.020
 18I  plan-2  C13  0.020
 18I  plan-2  C19  0.020
 18I  plan-2  C20  0.020
 18I  plan-2  H10  0.020
 18I  plan-2  H11  0.020
 18I  plan-2  H19  0.020
 18I  plan-2  C8   0.020
 18I  plan-3  F1   0.020
 18I  plan-3  C12  0.020
 18I  plan-3  C13  0.020
 18I  plan-3  C14  0.020
 18I  plan-3  C15  0.020
 18I  plan-3  C16  0.020
 18I  plan-3  C17  0.020
 18I  plan-3  C18  0.020
 18I  plan-3  H14  0.020
 18I  plan-3  H15  0.020
 18I  plan-3  H16  0.020
 18I  plan-3  H18  0.020
 18I  plan-4  N4   0.020
 18I  plan-4  C21  0.020
 18I  plan-4  C22  0.020
 18I  plan-4  C23  0.020
 18I  plan-4  C24  0.020
 18I  plan-4  C25  0.020
 18I  plan-4  C26  0.020
 18I  plan-4  C27  0.020
 18I  plan-4  C28  0.020
 18I  plan-4  C29  0.020
 18I  plan-4  HN4  0.020
 18I  plan-4  H23  0.020
 18I  plan-4  H25  0.020
 18I  plan-4  H26  0.020
 18I  plan-4  H27  0.020
 18I  plan-4  H28  0.020
 18I  plan-5  C5   0.020
 18I  plan-5  C6   0.020
 18I  plan-5  C7   0.020
 18I  plan-5  HN2  0.020
 18I  plan-5  N2   0.020
 18I  plan-5  O2   0.020
 18I  plan-6  O1   0.020
 18I  plan-6  N3   0.020
 18I  plan-6  C7   0.020
 18I  plan-6  C9   0.020
 18I  plan-6  HN3  0.020
 18I  plan-6  C8   0.020

