# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 22:19:43 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: 3,3'-difluoro-N-[(2R)-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
 5PS  5PS  3,3'-difluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide  ligand  59  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5PS
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
 5PS  C1    C  CR16  0  -0.418  -5.9256  -2.7085  -0.9927
 5PS  F1    F  F     0  -0.314   8.2038   1.5225   1.3402
 5PS  N1    N  N     0  -0.416  -6.6604  -4.8860  -0.3278
 5PS  O1    O  O     0  -0.469  -0.7369  -1.3768  -1.3515
 5PS  C2    C  CR16  0  -0.062  -6.7940  -3.7802  -1.0544
 5PS  F2    F  F     0  -0.295   1.6054  -2.9234  -0.8692
 5PS  O2    O  O     0  -0.440  -2.3855  -2.2960   1.4094
 5PS  C3    C  CR16  0  -0.069  -5.6207  -4.9312   0.4953
 5PS  N3    N  NH1   0  -0.633  -0.8399  -0.1325   0.5166
 5PS  C4    C  CR16  0  -0.377  -4.6831  -3.9208   0.6443
 5PS  N4    N  NR15  0  -0.687  -0.9512   3.9872   2.0416
 5PS  C5    C  CR6   0   0.469  -4.8348  -2.7655  -0.1222
 5PS  C6    C  C     0   0.558  -2.8635  -1.4767   0.6558
 5PS  C8    C  C     0   0.551  -0.1702  -0.7685  -0.4579
 5PS  C9    C  CR6   0  -0.271   1.3138  -0.6406  -0.3889
 5PS  C10   C  CR16  0  -0.241   1.9231   0.5840  -0.1238
 5PS  C11   C  CR16  0  -0.309   3.3004   0.7162  -0.1256
 5PS  C12   C  CR6   0   0.111   4.1175  -0.3839  -0.3861
 5PS  C13   C  CR6   0   0.106   5.5874  -0.2545  -0.4008
 5PS  C14   C  CR16  0  -0.315   6.3561  -0.9736  -1.3169
 5PS  C15   C  CR16  0  -0.225   7.7364  -0.8426  -1.3315
 5PS  C16   C  CR16  0  -0.417   8.3786   0.0023  -0.4372
 5PS  C17   C  CR6   0   0.551   7.6009   0.7056   0.4623
 5PS  C18   C  CR16  0  -0.472   6.2258   0.5967   0.5010
 5PS  C19   C  CR16  0  -0.472   3.5195  -1.6172  -0.6410
 5PS  C20   C  CR6   0   0.580   2.1451  -1.7216  -0.6461
 5PS  C21   C  CH2   0  -0.577  -2.7622   0.7993   1.6824
 5PS  C22   C  CR5   0   0.011  -2.2051   2.1802   1.6200
 5PS  C23   C  CR15  0  -0.084  -1.2438   2.7130   2.4335
 5PS  C24   C  CR56  0   0.357  -1.7153   4.3148   0.9600
 5PS  C25   C  CR16  0  -0.303  -1.7784   5.4940   0.2186
 5PS  C26   C  CR16  0  -0.283  -2.6692   5.5359  -0.8367
 5PS  C27   C  CR16  0  -0.267  -3.4826   4.4344  -1.1512
 5PS  C28   C  CR16  0  -0.377  -3.4176   3.2685  -0.4136
 5PS  C29   C  CR56  0   0.038  -2.5230   3.1956   0.6603
 5PS  C7    C  CH1   0  -0.199  -2.2738  -0.0741   0.5134
 5PS  H1    H  HCR6  0   0.285  -6.0986  -1.8387  -1.6140
 5PS  H2    H  HCR6  0   0.268  -7.6427  -3.7384  -1.7275
 5PS  H3    H  HCR6  0   0.266  -5.5113  -5.8336   1.0868
 5PS  HA    H  HNH1  0   0.419  -4.2422  -0.9165  -0.7108
 5PS  H4    H  HCR6  0   0.291  -3.8717  -4.0508   1.3397
 5PS  HB    H  HNH1  0   0.409  -0.3392   0.2759   1.2905
 5PS  H7    H  HCH1  0   0.286  -2.6092   0.3724  -0.4289
 5PS  HC    H  HNR5  0   0.410  -0.2795   4.5864   2.4908
 5PS  H23   H  HCR5  0   0.290  -0.7448   2.2709   3.2823
 5PS  H10   H  HCR6  0   0.276   1.3122   1.4604   0.0534
 5PS  H11   H  HCR6  0   0.270   3.7359   1.6906   0.0510
 5PS  H19   H  HCR6  0   0.285   4.1164  -2.5035  -0.8136
 5PS  H14   H  HCR6  0   0.265   5.8754  -1.6216  -2.0384
 5PS  H18   H  HCR6  0   0.280   5.6640   1.1520   1.2415
 5PS  H15   H  HCR6  0   0.274   8.3215  -1.3981  -2.0519
 5PS  H16   H  HCR6  0   0.284   9.4550   0.1119  -0.4402
 5PS  H211  H  HCH2  0   0.276  -2.4776   0.3239   2.6243
 5PS  H212  H  HCH2  0   0.276  -3.8545   0.8187   1.6588
 5PS  H25   H  HCR6  0   0.260  -1.1542   6.3453   0.4595
 5PS  H26   H  HCR6  0   0.251  -2.7436   6.4367  -1.4322
 5PS  H27   H  HCR6  0   0.248  -4.1693   4.5041  -1.9847
 5PS  H28   H  HCR6  0   0.238  -4.0552   2.4283  -0.6632
 5PS  N2    N  NH1   0  -0.741  -3.9886  -1.6669  -0.0848

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
 5PS  C1   C2    aromatic  1.381  0.020  1.381
 5PS  C1   C5    aromatic  1.397  0.020  1.397
 5PS  F1   C17   single    1.342  0.020  1.342
 5PS  N1   C2    aromatic  1.330  0.020  1.330
 5PS  N1   C3    aromatic  1.327  0.020  1.327
 5PS  O1   C8    double    1.220  0.020  1.220
 5PS  F2   C20   single    1.336  0.020  1.336
 5PS  N2   C5    single    1.387  0.020  1.387
 5PS  N2   C6    single    1.360  0.020  1.360
 5PS  O2   C6    double    1.211  0.020  1.211
 5PS  C3   C4    aromatic  1.386  0.020  1.386
 5PS  N3   C8    single    1.343  0.020  1.343
 5PS  N3   C7    single    1.435  0.020  1.435
 5PS  C4   C5    aromatic  1.395  0.020  1.395
 5PS  N4   C23   aromatic  1.365  0.020  1.365
 5PS  N4   C24   aromatic  1.364  0.020  1.364
 5PS  C6   C7    single    1.528  0.020  1.528
 5PS  C8   C9    single    1.491  0.020  1.491
 5PS  C9   C10   aromatic  1.393  0.020  1.393
 5PS  C9   C20   aromatic  1.388  0.020  1.388
 5PS  C10  C11   aromatic  1.384  0.020  1.384
 5PS  C11  C12   aromatic  1.395  0.020  1.395
 5PS  C12  C13   single    1.476  0.020  1.476
 5PS  C12  C19   aromatic  1.394  0.020  1.394
 5PS  C13  C14   aromatic  1.395  0.020  1.395
 5PS  C13  C18   aromatic  1.395  0.020  1.395
 5PS  C14  C15   aromatic  1.387  0.020  1.387
 5PS  C15  C16   aromatic  1.388  0.020  1.388
 5PS  C16  C17   aromatic  1.381  0.020  1.381
 5PS  C17  C18   aromatic  1.380  0.020  1.380
 5PS  C19  C20   aromatic  1.378  0.020  1.378
 5PS  C21  C22   single    1.490  0.020  1.490
 5PS  C21  C7    single    1.539  0.020  1.539
 5PS  C22  C23   aromatic  1.367  0.020  1.367
 5PS  C22  C29   aromatic  1.433  0.020  1.433
 5PS  C24  C25   aromatic  1.394  0.020  1.394
 5PS  C24  C29   aromatic  1.412  0.020  1.412
 5PS  C25  C26   aromatic  1.382  0.020  1.382
 5PS  C26  C27   aromatic  1.405  0.020  1.405
 5PS  C27  C28   aromatic  1.381  0.020  1.381
 5PS  C28  C29   aromatic  1.400  0.020  1.400
 5PS  C1   H1    single    0.930  0.020  1.080
 5PS  C2   H2    single    0.930  0.020  1.080
 5PS  C3   H3    single    0.930  0.020  1.080
 5PS  N2   HA    single    0.860  0.020  1.020
 5PS  C4   H4    single    0.930  0.020  1.080
 5PS  N3   HB    single    0.860  0.020  1.020
 5PS  C7   H7    single    0.970  0.020  1.090
 5PS  N4   HC    single    0.860  0.020  1.020
 5PS  C23  H23   single    0.930  0.020  1.080
 5PS  C10  H10   single    0.930  0.020  1.080
 5PS  C11  H11   single    0.930  0.020  1.080
 5PS  C19  H19   single    0.930  0.020  1.080
 5PS  C14  H14   single    0.930  0.020  1.080
 5PS  C18  H18   single    0.930  0.020  1.080
 5PS  C15  H15   single    0.930  0.020  1.080
 5PS  C16  H16   single    0.930  0.020  1.080
 5PS  C21  H211  single    0.970  0.020  1.090
 5PS  C21  H212  single    0.970  0.020  1.090
 5PS  C25  H25   single    0.930  0.020  1.080
 5PS  C26  H26   single    0.930  0.020  1.080
 5PS  C27  H27   single    0.930  0.020  1.080
 5PS  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
 5PS  H1    C1   C5    121.01  3.000
 5PS  H1    C1   C2    119.82  3.000
 5PS  C5    C1   C2    119.16  3.000
 5PS  C3    N1   C2    116.49  3.000
 5PS  H2    C2   N1    116.74  3.000
 5PS  H2    C2   C1    119.36  3.000
 5PS  N1    C2   C1    123.90  3.000
 5PS  H3    C3   C4    118.66  3.000
 5PS  H3    C3   N1    116.47  3.000
 5PS  C4    C3   N1    124.87  3.000
 5PS  HB    N3   C7    118.78  3.000
 5PS  HB    N3   C8    120.09  3.000
 5PS  C7    N3   C8    121.07  3.000
 5PS  H4    C4   C5    122.48  3.000
 5PS  H4    C4   C3    119.42  3.000
 5PS  C5    C4   C3    118.10  3.000
 5PS  HC    N4   C24   125.80  3.000
 5PS  HC    N4   C23   124.82  3.000
 5PS  C24   N4   C23   109.38  3.000
 5PS  C4    C5   N2    125.09  3.000
 5PS  C4    C5   C1    117.47  3.000
 5PS  N2    C5   C1    117.44  3.000
 5PS  C7    C6   O2    121.76  3.000
 5PS  C7    C6   N2    113.38  3.000
 5PS  O2    C6   N2    124.78  3.000
 5PS  C9    C8   N3    114.97  3.000
 5PS  C9    C8   O1    122.60  3.000
 5PS  N3    C8   O1    122.41  3.000
 5PS  C20   C9   C10   117.26  3.000
 5PS  C20   C9   C8    121.38  3.000
 5PS  C10   C9   C8    121.29  3.000
 5PS  H10   C10  C11   118.98  3.000
 5PS  H10   C10  C9    119.72  3.000
 5PS  C11   C10  C9    121.26  3.000
 5PS  H11   C11  C12   120.34  3.000
 5PS  H11   C11  C10   119.11  3.000
 5PS  C12   C11  C10   120.53  3.000
 5PS  C19   C12  C13   120.20  3.000
 5PS  C19   C12  C11   118.73  3.000
 5PS  C13   C12  C11   121.08  3.000
 5PS  C18   C13  C14   119.13  3.000
 5PS  C18   C13  C12   120.20  3.000
 5PS  C14   C13  C12   120.67  3.000
 5PS  H14   C14  C15   119.45  3.000
 5PS  H14   C14  C13   120.10  3.000
 5PS  C15   C14  C13   120.44  3.000
 5PS  H15   C15  C16   119.45  3.000
 5PS  H15   C15  C14   119.80  3.000
 5PS  C16   C15  C14   120.75  3.000
 5PS  H16   C16  C17   120.68  3.000
 5PS  H16   C16  C15   121.35  3.000
 5PS  C17   C16  C15   117.97  3.000
 5PS  C18   C17  C16   122.62  3.000
 5PS  C18   C17  F1    118.51  3.000
 5PS  C16   C17  F1    118.87  3.000
 5PS  H18   C18  C17   119.72  3.000
 5PS  H18   C18  C13   121.18  3.000
 5PS  C17   C18  C13   119.09  3.000
 5PS  H19   C19  C20   119.16  3.000
 5PS  H19   C19  C12   121.13  3.000
 5PS  C20   C19  C12   119.69  3.000
 5PS  C19   C20  C9    122.52  3.000
 5PS  C19   C20  F2    118.13  3.000
 5PS  C9    C20  F2    119.31  3.000
 5PS  H212  C21  H211  106.66  3.000
 5PS  H212  C21  C7    108.12  3.000
 5PS  H211  C21  C7    108.98  3.000
 5PS  H212  C21  C22   110.87  3.000
 5PS  H211  C21  C22   109.99  3.000
 5PS  C7    C21  C22   112.05  3.000
 5PS  C29   C22  C23   106.16  3.000
 5PS  C29   C22  C21   126.99  3.000
 5PS  C23   C22  C21   126.79  3.000
 5PS  H23   C23  C22   129.29  3.000
 5PS  H23   C23  N4    120.60  3.000
 5PS  C22   C23  N4    110.10  3.000
 5PS  C29   C24  C25   122.10  3.000
 5PS  C29   C24  N4    107.35  3.000
 5PS  C25   C24  N4    130.54  3.000
 5PS  H25   C25  C26   121.18  3.000
 5PS  H25   C25  C24   121.37  3.000
 5PS  C26   C25  C24   117.45  3.000
 5PS  H26   C26  C27   119.31  3.000
 5PS  H26   C26  C25   119.33  3.000
 5PS  C27   C26  C25   121.36  3.000
 5PS  H27   C27  C28   119.71  3.000
 5PS  H27   C27  C26   119.29  3.000
 5PS  C28   C27  C26   121.00  3.000
 5PS  H28   C28  C29   120.82  3.000
 5PS  H28   C28  C27   120.25  3.000
 5PS  C29   C28  C27   118.94  3.000
 5PS  C28   C29  C24   119.15  3.000
 5PS  C28   C29  C22   133.84  3.000
 5PS  C24   C29  C22   107.01  3.000
 5PS  H7    C7   C21   108.97  3.000
 5PS  H7    C7   C6    109.63  3.000
 5PS  C21   C7   C6    109.13  3.000
 5PS  H7    C7   N3    108.94  3.000
 5PS  C21   C7   N3    109.79  3.000
 5PS  C6    C7   N3    110.36  3.000
 5PS  HA    N2   C6    116.19  3.000
 5PS  HA    N2   C5    114.75  3.000
 5PS  C6    N2   C5    129.04  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
 5PS  CONST_01  C3   N1   C2   C1      0.00   0.0  0
 5PS  CONST_02  C3   C4   C5   C1      0.00   0.0  0
 5PS  CONST_03  C5   C1   C2   N1      0.00   0.0  0
 5PS  CONST_04  C5   C4   C3   N1      0.00   0.0  0
 5PS  CONST_05  C4   C5   C1   C2      0.00   0.0  0
 5PS  CONST_06  C4   C3   N1   C2      0.00   0.0  0
 5PS  CONST_07  C29  C22  C23  N4      0.00   0.0  0
 5PS  CONST_08  C26  C25  C24  N4    180.00   0.0  0
 5PS  CONST_09  C22  C29  C24  N4      0.00   0.0  0
 5PS  CONST_10  C28  C29  C24  N4    180.00   0.0  0
 5PS  CONST_11  C12  C11  C10  C9      0.00   0.0  0
 5PS  CONST_12  C12  C19  C20  C9      0.00   0.0  0
 5PS  CONST_13  C19  C20  C9   C10     0.00   0.0  0
 5PS  CONST_14  C13  C12  C11  C10   180.00   0.0  0
 5PS  CONST_15  C19  C12  C11  C10     0.00   0.0  0
 5PS  CONST_16  C20  C9   C10  C11     0.00   0.0  0
 5PS  CONST_19  C20  C19  C12  C11     0.00   0.0  0
 5PS  CONST_20  C15  C14  C13  C12   180.00   0.0  0
 5PS  CONST_21  C17  C18  C13  C12   180.00   0.0  0
 5PS  CONST_22  C20  C19  C12  C13   180.00   0.0  0
 5PS  CONST_23  C16  C15  C14  C13     0.00   0.0  0
 5PS  CONST_24  C16  C17  C18  C13     0.00   0.0  0
 5PS  CONST_26  C17  C18  C13  C14     0.00   0.0  0
 5PS  CONST_27  C17  C16  C15  C14     0.00   0.0  0
 5PS  CONST_28  C18  C13  C14  C15     0.00   0.0  0
 5PS  CONST_29  C18  C17  C16  C15     0.00   0.0  0
 5PS  CONST_31  C24  N4   C23  C22     0.00   0.0  0
 5PS  CONST_32  C25  C24  C29  C22   180.00   0.0  0
 5PS  CONST_33  C27  C28  C29  C22   180.00   0.0  0
 5PS  CONST_34  C25  C24  N4   C23   180.00   0.0  0
 5PS  CONST_35  C29  C24  N4   C23     0.00   0.0  0
 5PS  CONST_36  C24  C29  C22  C23     0.00   0.0  0
 5PS  CONST_37  C28  C29  C22  C23   180.00   0.0  0
 5PS  CONST_38  C27  C26  C25  C24     0.00   0.0  0
 5PS  CONST_39  C27  C28  C29  C24     0.00   0.0  0
 5PS  CONST_40  C28  C29  C24  C25     0.00   0.0  0
 5PS  CONST_41  C28  C27  C26  C25     0.00   0.0  0
 5PS  CONST_42  C29  C24  C25  C26     0.00   0.0  0
 5PS  CONST_43  C29  C28  C27  C26     0.00   0.0  0
 5PS  CONST_44  C15  C16  C17  F1    180.00   0.0  0
 5PS  CONST_45  C13  C18  C17  F1    180.00   0.0  0
 5PS  CONST_46  N2   C5   C1   C2    180.00   0.0  0
 5PS  CONST_47  C10  C9   C20  F2    180.00   0.0  0
 5PS  CONST_48  C12  C19  C20  F2    180.00   0.0  0
 5PS  CONST_49  C3   C4   C5   N2    180.00   0.0  0
 5PS  CONST_50  C21  C22  C23  N4    180.00   0.0  0
 5PS  CONST_51  C11  C10  C9   C8    180.00   0.0  0
 5PS  CONST_52  C19  C20  C9   C8    180.00   0.0  0
 5PS  CONST_53  C24  C29  C22  C21   180.00   0.0  0
 5PS  CONST_54  C28  C29  C22  C21     0.00   0.0  0
 5PS  CONST_55  H4   C4   C5   C1    180.00   0.0  0
 5PS  CONST_56  H1   C1   C2   N1    180.00   0.0  0
 5PS  CONST_57  H3   C3   N1   C2    180.00   0.0  0
 5PS  CONST_58  H2   C2   N1   C3    180.00   0.0  0
 5PS  CONST_59  H25  C25  C24  N4      0.00   0.0  0
 5PS  CONST_60  H11  C11  C10  C9    180.00   0.0  0
 5PS  CONST_61  H19  C19  C20  C9    180.00   0.0  0
 5PS  CONST_62  H10  C10  C11  C12   180.00   0.0  0
 5PS  CONST_63  H14  C14  C13  C12     0.00   0.0  0
 5PS  CONST_64  H18  C18  C13  C12     0.00   0.0  0
 5PS  CONST_65  H15  C15  C14  C13   180.00   0.0  0
 5PS  CONST_66  H16  C16  C15  C14   180.00   0.0  0
 5PS  CONST_67  HC   N4   C23  C22   180.00   0.0  0
 5PS  CONST_68  H28  C28  C29  C22     0.00   0.0  0
 5PS  CONST_69  H23  C23  N4   C24   180.00   0.0  0
 5PS  CONST_70  H26  C26  C25  C24   180.00   0.0  0
 5PS  CONST_71  H27  C27  C26  C25   180.00   0.0  0
 5PS  CONST_72  C6   N2   C5   C1    180.00   0.0  0
 5PS  CONST_73  C6   N2   C5   C4      0.00   0.0  0
 5PS  CONST_74  HA   N2   C5   C1      0.00   0.0  0
 5PS  CONST_75  C5   N2   C6   O2      0.00   0.0  0
 5PS  CONST_76  C7   C6   N2   C5    180.00   0.0  0
 5PS  CONST_77  C7   N3   C8   C9    180.00   0.0  0
 5PS  CONST_78  HB   N3   C8   C9      0.00   0.0  0
 5PS  CONST_79  C7   N3   C8   O1      0.00   0.0  0
 5PS  Var_01    C10  C9   C8   O1    134.06  30.0  2
 5PS  Var_02    C7   C21  C22  C23  -107.65  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
 5PS  chir_01  C7  N3  C6  C21  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
 5PS  plan-1  C1   0.020
 5PS  plan-1  N1   0.020
 5PS  plan-1  C2   0.020
 5PS  plan-1  C3   0.020
 5PS  plan-1  C4   0.020
 5PS  plan-1  C5   0.020
 5PS  plan-1  H1   0.020
 5PS  plan-1  H2   0.020
 5PS  plan-1  H3   0.020
 5PS  plan-1  H4   0.020
 5PS  plan-1  N2   0.020
 5PS  plan-2  F2   0.020
 5PS  plan-2  C8   0.020
 5PS  plan-2  C9   0.020
 5PS  plan-2  C10  0.020
 5PS  plan-2  C11  0.020
 5PS  plan-2  C12  0.020
 5PS  plan-2  C13  0.020
 5PS  plan-2  C19  0.020
 5PS  plan-2  C20  0.020
 5PS  plan-2  H10  0.020
 5PS  plan-2  H11  0.020
 5PS  plan-2  H19  0.020
 5PS  plan-3  F1   0.020
 5PS  plan-3  C12  0.020
 5PS  plan-3  C13  0.020
 5PS  plan-3  C14  0.020
 5PS  plan-3  C15  0.020
 5PS  plan-3  C16  0.020
 5PS  plan-3  C17  0.020
 5PS  plan-3  C18  0.020
 5PS  plan-3  H14  0.020
 5PS  plan-3  H18  0.020
 5PS  plan-3  H15  0.020
 5PS  plan-3  H16  0.020
 5PS  plan-4  N4   0.020
 5PS  plan-4  C21  0.020
 5PS  plan-4  C22  0.020
 5PS  plan-4  C23  0.020
 5PS  plan-4  C24  0.020
 5PS  plan-4  C25  0.020
 5PS  plan-4  C26  0.020
 5PS  plan-4  C27  0.020
 5PS  plan-4  C28  0.020
 5PS  plan-4  C29  0.020
 5PS  plan-4  HC   0.020
 5PS  plan-4  H23  0.020
 5PS  plan-4  H25  0.020
 5PS  plan-4  H26  0.020
 5PS  plan-4  H27  0.020
 5PS  plan-4  H28  0.020
 5PS  plan-5  O2   0.020
 5PS  plan-5  C5   0.020
 5PS  plan-5  C6   0.020
 5PS  plan-5  C7   0.020
 5PS  plan-5  HA   0.020
 5PS  plan-5  N2   0.020
 5PS  plan-6  O1   0.020
 5PS  plan-6  N3   0.020
 5PS  plan-6  C8   0.020
 5PS  plan-6  C9   0.020
 5PS  plan-6  C7   0.020
 5PS  plan-6  HB   0.020

