# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 12:54:54 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: 2',3,5'-trifluoro-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: Fc1ccc(F)c(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
 TU1  TU1  2',3,5'-trifluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide  ligand  59  38  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TU1
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
 TU1  C4    C  CR16  0  -0.377   4.8066  -4.0814  -0.5260
 TU1  F2    F  F     0  -0.312  -8.2242  -1.4839  -1.4441
 TU1  N1    N  N     0  -0.416   6.7542  -5.0858   0.4660
 TU1  O1    O  O     0  -0.469   0.8709  -1.3768   1.3891
 TU1  C3    C  CR16  0  -0.069   5.7142  -5.1157  -0.3576
 TU1  F3    F  F     0  -0.294  -1.5418  -2.8218   0.8423
 TU1  C2    C  CR16  0  -0.062   6.9194  -3.9713   1.1723
 TU1  C7    C  CH1   0  -0.202   2.5096  -0.1652  -0.4631
 TU1  N3    N  NH1   0  -0.631   1.0756  -0.1751  -0.4998
 TU1  C1    C  CR16  0  -0.418   6.0823  -2.8763   1.0904
 TU1  N4    N  NR15  0  -0.686   1.3596   3.9233  -2.0664
 TU1  C5    C  CR6   0   0.470   4.9912  -2.9173   0.2197
 TU1  C6    C  C     0   0.558   3.0567  -1.5871  -0.5807
 TU1  C9    C  CR6   0  -0.268  -1.1189  -0.5601   0.3599
 TU1  C10   C  CR16  0  -0.239  -1.6534   0.6945   0.0736
 TU1  C11   C  CR16  0  -0.291  -3.0205   0.9007   0.0283
 TU1  C12   C  CR6   0   0.111  -3.8970  -0.1593   0.2539
 TU1  C13   C  CR6   0  -0.129  -5.3603   0.0208   0.1722
 TU1  C14   C  CR6   0   0.520  -6.0185   1.0258   0.8701
 TU1  C15   C  CR16  0  -0.388  -7.3861   1.2022   0.8041
 TU1  C16   C  CR16  0  -0.400  -8.1445   0.3508   0.0155
 TU1  C17   C  CR6   0   0.540  -7.5001  -0.6566  -0.6758
 TU1  C18   C  CR16  0  -0.437  -6.1340  -0.8368  -0.6087
 TU1  C19   C  CR16  0  -0.452  -3.3780  -1.4216   0.5298
 TU1  C20   C  CR6   0   0.575  -2.0110  -1.5976   0.5856
 TU1  C21   C  CH2   0  -0.576   3.0529   0.6811  -1.6286
 TU1  C22   C  CR5   0   0.009   2.5394   2.0797  -1.5924
 TU1  C23   C  CR15  0  -0.085   1.6226   2.6373  -2.4402
 TU1  C24   C  CR56  0   0.357   2.0980   4.2340  -0.9623
 TU1  C29   C  CR16  0  -0.303   2.1742   5.4156  -0.2262
 TU1  C28   C  CR16  0  -0.283   3.0303   5.4366   0.8580
 TU1  C27   C  CR16  0  -0.267   3.7966   4.3118   1.2064
 TU1  C26   C  CR16  0  -0.378   3.7188   3.1435   0.4740
 TU1  C25   C  CR56  0   0.038   2.8589   3.0916  -0.6291
 TU1  F1    F  F     0  -0.302  -5.3047   1.8452   1.6562
 TU1  H2    H  HNH1  0   0.421   4.4549  -1.0391   0.7706
 TU1  H7    H  HCH1  0   0.287   2.8392   0.2777   0.4829
 TU1  H4    H  HCR6  0   0.291   3.9924  -4.2004  -1.2201
 TU1  H1    H  HCR6  0   0.285   6.2805  -2.0006   1.6956
 TU1  H3    H  HCR6  0   0.266   5.5792  -6.0250  -0.9331
 TU1  HA    H  HCR6  0   0.268   7.7685  -3.9421   1.8457
 TU1  H211  H  HCH2  0   0.276   4.1447   0.6648  -1.5807
 TU1  H212  H  HCH2  0   0.277   2.7741   0.2058  -2.5723
 TU1  HB    H  HNH1  0   0.409   0.6087   0.2505  -1.2854
 TU1  H23   H  HCR5  0   0.290   1.1370   2.2052  -3.3018
 TU1  H26   H  HCR6  0   0.238   4.3200   2.2851   0.7506
 TU1  H27   H  HCR6  0   0.248   4.4570   4.3655   2.0620
 TU1  H28   H  HCR6  0   0.251   3.1137   6.3386   1.4504
 TU1  H29   H  HCR6  0   0.260   1.5858   6.2846  -0.4926
 TU1  HC    H  HNR5  0   0.410   0.7186   4.5390  -2.5376
 TU1  H10   H  HCR6  0   0.276  -0.9903   1.5333  -0.0961
 TU1  H19   H  HCR6  0   0.288  -4.0325  -2.2651   0.7100
 TU1  H11   H  HCR6  0   0.269  -3.3974   1.8853  -0.2104
 TU1  H18   H  HCR6  0   0.292  -5.6638  -1.6305  -1.1752
 TU1  H16   H  HCR6  0   0.295  -9.2167   0.4741  -0.0556
 TU1  H15   H  HCR6  0   0.295  -7.8586   1.9959   1.3671
 TU1  N2    N  NH1   0  -0.743   4.1775  -1.7950   0.1614
 TU1  C8    C  C     0   0.547   0.3559  -0.7600   0.4708
 TU1  O2    O  O     0  -0.440   2.5531  -2.4072  -1.3165

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
 TU1  O2   C6    double    1.211  0.020  1.211
 TU1  C6   N2    single    1.360  0.020  1.360
 TU1  C6   C7    single    1.528  0.020  1.528
 TU1  N2   C5    single    1.387  0.020  1.387
 TU1  C5   C4    aromatic  1.395  0.020  1.395
 TU1  C5   C1    aromatic  1.397  0.020  1.397
 TU1  C4   C3    aromatic  1.386  0.020  1.386
 TU1  C3   N1    aromatic  1.327  0.020  1.327
 TU1  N1   C2    aromatic  1.330  0.020  1.330
 TU1  C2   C1    aromatic  1.381  0.020  1.381
 TU1  C7   C21   single    1.539  0.020  1.539
 TU1  C7   N3    single    1.435  0.020  1.435
 TU1  C21  C22   single    1.490  0.020  1.490
 TU1  C22  C25   aromatic  1.433  0.020  1.433
 TU1  C22  C23   aromatic  1.367  0.020  1.367
 TU1  C25  C26   aromatic  1.400  0.020  1.400
 TU1  C25  C24   aromatic  1.412  0.020  1.412
 TU1  C26  C27   aromatic  1.381  0.020  1.381
 TU1  C27  C28   aromatic  1.405  0.020  1.405
 TU1  C28  C29   aromatic  1.382  0.020  1.382
 TU1  C29  C24   aromatic  1.394  0.020  1.394
 TU1  C24  N4    aromatic  1.364  0.020  1.364
 TU1  N4   C23   aromatic  1.365  0.020  1.365
 TU1  N3   C8    single    1.342  0.020  1.342
 TU1  C8   O1    double    1.220  0.020  1.220
 TU1  C8   C9    single    1.492  0.020  1.492
 TU1  C9   C20   aromatic  1.387  0.020  1.387
 TU1  C9   C10   aromatic  1.393  0.020  1.393
 TU1  C20  F3    single    1.336  0.020  1.336
 TU1  C20  C19   aromatic  1.379  0.020  1.379
 TU1  C19  C12   aromatic  1.392  0.020  1.392
 TU1  C12  C11   aromatic  1.394  0.020  1.394
 TU1  C12  C13   single    1.477  0.020  1.477
 TU1  C11  C10   aromatic  1.383  0.020  1.383
 TU1  C13  C18   aromatic  1.394  0.020  1.394
 TU1  C13  C14   aromatic  1.389  0.020  1.389
 TU1  C18  C17   aromatic  1.380  0.020  1.380
 TU1  C17  F2    single    1.341  0.020  1.341
 TU1  C17  C16   aromatic  1.381  0.020  1.381
 TU1  C16  C15   aromatic  1.386  0.020  1.386
 TU1  C15  C14   aromatic  1.381  0.020  1.381
 TU1  C14  F1    single    1.341  0.020  1.341
 TU1  N2   H2    single    0.860  0.020  1.020
 TU1  C7   H7    single    0.970  0.020  1.090
 TU1  C4   H4    single    0.930  0.020  1.080
 TU1  C1   H1    single    0.930  0.020  1.080
 TU1  C3   H3    single    0.930  0.020  1.080
 TU1  C2   HA    single    0.930  0.020  1.080
 TU1  C21  H211  single    0.970  0.020  1.090
 TU1  C21  H212  single    0.970  0.020  1.090
 TU1  N3   HB    single    0.860  0.020  1.020
 TU1  C23  H23   single    0.930  0.020  1.080
 TU1  C26  H26   single    0.930  0.020  1.080
 TU1  C27  H27   single    0.930  0.020  1.080
 TU1  C28  H28   single    0.930  0.020  1.080
 TU1  C29  H29   single    0.930  0.020  1.080
 TU1  N4   HC    single    0.860  0.020  1.020
 TU1  C10  H10   single    0.930  0.020  1.080
 TU1  C19  H19   single    0.930  0.020  1.080
 TU1  C11  H11   single    0.930  0.020  1.080
 TU1  C18  H18   single    0.930  0.020  1.080
 TU1  C16  H16   single    0.930  0.020  1.080
 TU1  C15  H15   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
 TU1  H4    C4   C5    122.49  3.000
 TU1  H4    C4   C3    119.41  3.000
 TU1  C5    C4   C3    118.10  3.000
 TU1  C2    N1   C3    116.49  3.000
 TU1  H3    C3   N1    116.47  3.000
 TU1  H3    C3   C4    118.66  3.000
 TU1  N1    C3   C4    124.87  3.000
 TU1  HA    C2   C1    119.36  3.000
 TU1  HA    C2   N1    116.74  3.000
 TU1  C1    C2   N1    123.90  3.000
 TU1  H7    C7   C21   108.99  3.000
 TU1  H7    C7   C6    109.58  3.000
 TU1  C21   C7   C6    109.08  3.000
 TU1  H7    C7   N3    109.01  3.000
 TU1  C21   C7   N3    109.70  3.000
 TU1  C6    C7   N3    110.46  3.000
 TU1  HB    N3   C8    119.94  3.000
 TU1  HB    N3   C7    118.69  3.000
 TU1  C8    N3   C7    121.36  3.000
 TU1  H1    C1   C5    121.01  3.000
 TU1  H1    C1   C2    119.82  3.000
 TU1  C5    C1   C2    119.17  3.000
 TU1  HC    N4   C24   125.78  3.000
 TU1  HC    N4   C23   124.84  3.000
 TU1  C24   N4   C23   109.39  3.000
 TU1  C1    C5   N2    117.43  3.000
 TU1  C1    C5   C4    117.47  3.000
 TU1  N2    C5   C4    125.10  3.000
 TU1  C7    C6   O2    121.86  3.000
 TU1  C7    C6   N2    113.28  3.000
 TU1  O2    C6   N2    124.79  3.000
 TU1  C20   C9   C10   117.41  3.000
 TU1  C10   C9   C8    120.99  3.000
 TU1  C20   C9   C8    121.56  3.000
 TU1  H10   C10  C11   118.99  3.000
 TU1  H10   C10  C9    119.66  3.000
 TU1  C11   C10  C9    121.34  3.000
 TU1  H11   C11  C12   120.61  3.000
 TU1  H11   C11  C10   119.18  3.000
 TU1  C12   C11  C10   120.18  3.000
 TU1  C19   C12  C13   119.40  3.000
 TU1  C13   C12  C11   121.43  3.000
 TU1  C19   C12  C11   119.15  3.000
 TU1  C18   C13  C14   117.60  3.000
 TU1  C14   C13  C12   122.00  3.000
 TU1  C18   C13  C12   120.39  3.000
 TU1  F1    C14  C15   118.50  3.000
 TU1  F1    C14  C13   118.96  3.000
 TU1  C15   C14  C13   122.53  3.000
 TU1  H15   C15  C16   120.52  3.000
 TU1  H15   C15  C14   120.10  3.000
 TU1  C16   C15  C14   119.38  3.000
 TU1  H16   C16  C17   120.84  3.000
 TU1  H16   C16  C15   120.64  3.000
 TU1  C17   C16  C15   118.52  3.000
 TU1  C18   C17  C16   122.20  3.000
 TU1  C16   C17  F2    118.99  3.000
 TU1  C18   C17  F2    118.81  3.000
 TU1  H18   C18  C17   120.02  3.000
 TU1  H18   C18  C13   120.20  3.000
 TU1  C17   C18  C13   119.77  3.000
 TU1  H19   C19  C20   119.54  3.000
 TU1  H19   C19  C12   120.92  3.000
 TU1  C20   C19  C12   119.54  3.000
 TU1  C19   C20  C9    122.37  3.000
 TU1  C19   C20  F3    118.21  3.000
 TU1  C9    C20  F3    119.40  3.000
 TU1  H212  C21  H211  106.63  3.000
 TU1  H212  C21  C22   109.95  3.000
 TU1  H211  C21  C22   110.92  3.000
 TU1  H212  C21  C7    108.95  3.000
 TU1  H211  C21  C7    108.13  3.000
 TU1  C22   C21  C7    112.08  3.000
 TU1  C25   C22  C23   106.16  3.000
 TU1  C23   C22  C21   126.77  3.000
 TU1  C25   C22  C21   127.02  3.000
 TU1  H23   C23  C22   129.30  3.000
 TU1  H23   C23  N4    120.61  3.000
 TU1  C22   C23  N4    110.10  3.000
 TU1  C25   C24  C29   122.11  3.000
 TU1  C29   C24  N4    130.54  3.000
 TU1  C25   C24  N4    107.35  3.000
 TU1  H29   C29  C28   121.17  3.000
 TU1  H29   C29  C24   121.37  3.000
 TU1  C28   C29  C24   117.46  3.000
 TU1  H28   C28  C27   119.31  3.000
 TU1  H28   C28  C29   119.34  3.000
 TU1  C27   C28  C29   121.36  3.000
 TU1  H27   C27  C26   119.71  3.000
 TU1  H27   C27  C28   119.28  3.000
 TU1  C26   C27  C28   121.00  3.000
 TU1  H26   C26  C25   120.83  3.000
 TU1  H26   C26  C27   120.23  3.000
 TU1  C25   C26  C27   118.94  3.000
 TU1  C26   C25  C24   119.13  3.000
 TU1  C24   C25  C22   107.00  3.000
 TU1  C26   C25  C22   133.86  3.000
 TU1  H2    N2   C6    116.18  3.000
 TU1  H2    N2   C5    114.78  3.000
 TU1  C6    N2   C5    129.03  3.000
 TU1  C9    C8   N3    114.69  3.000
 TU1  C9    C8   O1    122.73  3.000
 TU1  N3    C8   O1    122.55  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
 TU1  CONST_01  C2   C1   C5   C4     0.00   0.0  0
 TU1  CONST_02  C2   N1   C3   C4     0.00   0.0  0
 TU1  CONST_03  C5   C4   C3   N1     0.00   0.0  0
 TU1  CONST_04  C5   C1   C2   N1     0.00   0.0  0
 TU1  CONST_05  C1   C5   C4   C3     0.00   0.0  0
 TU1  CONST_06  C1   C2   N1   C3     0.00   0.0  0
 TU1  CONST_07  C22  C25  C24  N4     0.00   0.0  0
 TU1  CONST_08  C26  C25  C24  N4   180.00   0.0  0
 TU1  CONST_09  C28  C29  C24  N4   180.00   0.0  0
 TU1  CONST_10  C25  C22  C23  N4     0.00   0.0  0
 TU1  CONST_11  C12  C19  C20  C9     0.00   0.0  0
 TU1  CONST_12  C12  C11  C10  C9     0.00   0.0  0
 TU1  CONST_13  C19  C20  C9   C10    0.00   0.0  0
 TU1  CONST_14  C19  C12  C11  C10    0.00   0.0  0
 TU1  CONST_15  C13  C12  C11  C10  180.00   0.0  0
 TU1  CONST_16  C20  C19  C12  C11    0.00   0.0  0
 TU1  CONST_19  C20  C9   C10  C11    0.00   0.0  0
 TU1  CONST_20  C17  C18  C13  C12  180.00   0.0  0
 TU1  CONST_21  C15  C14  C13  C12  180.00   0.0  0
 TU1  CONST_22  C20  C19  C12  C13  180.00   0.0  0
 TU1  CONST_23  C16  C17  C18  C13    0.00   0.0  0
 TU1  CONST_24  C16  C15  C14  C13    0.00   0.0  0
 TU1  CONST_26  C17  C18  C13  C14    0.00   0.0  0
 TU1  CONST_27  C17  C16  C15  C14    0.00   0.0  0
 TU1  CONST_28  C18  C17  C16  C15    0.00   0.0  0
 TU1  CONST_29  C18  C13  C14  C15    0.00   0.0  0
 TU1  CONST_31  C27  C26  C25  C22  180.00   0.0  0
 TU1  CONST_32  C29  C24  C25  C22  180.00   0.0  0
 TU1  CONST_33  C24  N4   C23  C22    0.00   0.0  0
 TU1  CONST_34  C26  C25  C22  C23  180.00   0.0  0
 TU1  CONST_35  C24  C25  C22  C23    0.00   0.0  0
 TU1  CONST_36  C25  C24  N4   C23    0.00   0.0  0
 TU1  CONST_37  C29  C24  N4   C23  180.00   0.0  0
 TU1  CONST_38  C27  C26  C25  C24    0.00   0.0  0
 TU1  CONST_39  C27  C28  C29  C24    0.00   0.0  0
 TU1  CONST_40  C26  C27  C28  C29    0.00   0.0  0
 TU1  CONST_41  C26  C25  C24  C29    0.00   0.0  0
 TU1  CONST_42  C25  C26  C27  C28    0.00   0.0  0
 TU1  CONST_43  C25  C24  C29  C28    0.00   0.0  0
 TU1  CONST_44  C13  C18  C17  F2   180.00   0.0  0
 TU1  CONST_45  C15  C16  C17  F2   180.00   0.0  0
 TU1  CONST_46  N2   C5   C4   C3   180.00   0.0  0
 TU1  CONST_47  C10  C9   C20  F3   180.00   0.0  0
 TU1  CONST_48  C12  C19  C20  F3   180.00   0.0  0
 TU1  CONST_49  C2   C1   C5   N2   180.00   0.0  0
 TU1  CONST_50  C21  C22  C23  N4   180.00   0.0  0
 TU1  CONST_51  C19  C20  C9   C8   180.00   0.0  0
 TU1  CONST_52  C11  C10  C9   C8   180.00   0.0  0
 TU1  CONST_53  F1   C14  C13  C12    0.00   0.0  0
 TU1  CONST_54  F1   C14  C15  C16  180.00   0.0  0
 TU1  CONST_55  F1   C14  C13  C18  180.00   0.0  0
 TU1  CONST_56  C26  C25  C22  C21    0.00   0.0  0
 TU1  CONST_57  C24  C25  C22  C21  180.00   0.0  0
 TU1  CONST_58  H1   C1   C5   C4   180.00   0.0  0
 TU1  CONST_59  H4   C4   C3   N1   180.00   0.0  0
 TU1  CONST_60  HA   C2   N1   C3   180.00   0.0  0
 TU1  CONST_61  H3   C3   N1   C2   180.00   0.0  0
 TU1  CONST_62  H29  C29  C24  N4     0.00   0.0  0
 TU1  CONST_63  H19  C19  C20  C9   180.00   0.0  0
 TU1  CONST_64  H11  C11  C10  C9   180.00   0.0  0
 TU1  CONST_65  H10  C10  C11  C12  180.00   0.0  0
 TU1  CONST_66  H18  C18  C13  C12    0.00   0.0  0
 TU1  CONST_67  H15  C15  C14  C13  180.00   0.0  0
 TU1  CONST_68  H16  C16  C15  C14  180.00   0.0  0
 TU1  CONST_69  H26  C26  C25  C22    0.00   0.0  0
 TU1  CONST_70  HC   N4   C23  C22  180.00   0.0  0
 TU1  CONST_71  H28  C28  C29  C24  180.00   0.0  0
 TU1  CONST_72  H23  C23  N4   C24  180.00   0.0  0
 TU1  CONST_73  H27  C27  C28  C29  180.00   0.0  0
 TU1  CONST_74  C6   N2   C5   C4     0.00   0.0  0
 TU1  CONST_75  C6   N2   C5   C1   180.00   0.0  0
 TU1  CONST_76  H2   N2   C5   C4   180.00   0.0  0
 TU1  CONST_77  C5   N2   C6   O2     0.00   0.0  0
 TU1  CONST_78  C5   N2   C6   C7   180.00   0.0  0
 TU1  CONST_79  C9   C8   N3   C7   180.00   0.0  0
 TU1  CONST_80  HB   N3   C8   C9     0.00   0.0  0
 TU1  CONST_81  C7   N3   C8   O1     0.00   0.0  0
 TU1  Var_01    C20  C9   C8   O1   -44.40  30.0  2
 TU1  Var_02    C25  C22  C21  C7    68.73  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
 TU1  chir_01  C7  C6  C21  N3  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
 TU1  plan-1  C4   0.020
 TU1  plan-1  N1   0.020
 TU1  plan-1  C3   0.020
 TU1  plan-1  C2   0.020
 TU1  plan-1  C1   0.020
 TU1  plan-1  C5   0.020
 TU1  plan-1  H4   0.020
 TU1  plan-1  H1   0.020
 TU1  plan-1  H3   0.020
 TU1  plan-1  HA   0.020
 TU1  plan-1  N2   0.020
 TU1  plan-2  F3   0.020
 TU1  plan-2  C9   0.020
 TU1  plan-2  C10  0.020
 TU1  plan-2  C11  0.020
 TU1  plan-2  C12  0.020
 TU1  plan-2  C13  0.020
 TU1  plan-2  C19  0.020
 TU1  plan-2  C20  0.020
 TU1  plan-2  H10  0.020
 TU1  plan-2  H19  0.020
 TU1  plan-2  H11  0.020
 TU1  plan-2  C8   0.020
 TU1  plan-3  F2   0.020
 TU1  plan-3  C12  0.020
 TU1  plan-3  C13  0.020
 TU1  plan-3  C14  0.020
 TU1  plan-3  C15  0.020
 TU1  plan-3  C16  0.020
 TU1  plan-3  C17  0.020
 TU1  plan-3  C18  0.020
 TU1  plan-3  F1   0.020
 TU1  plan-3  H18  0.020
 TU1  plan-3  H16  0.020
 TU1  plan-3  H15  0.020
 TU1  plan-4  N4   0.020
 TU1  plan-4  C21  0.020
 TU1  plan-4  C22  0.020
 TU1  plan-4  C23  0.020
 TU1  plan-4  C24  0.020
 TU1  plan-4  C29  0.020
 TU1  plan-4  C28  0.020
 TU1  plan-4  C27  0.020
 TU1  plan-4  C26  0.020
 TU1  plan-4  C25  0.020
 TU1  plan-4  H23  0.020
 TU1  plan-4  H26  0.020
 TU1  plan-4  H27  0.020
 TU1  plan-4  H28  0.020
 TU1  plan-4  H29  0.020
 TU1  plan-4  HC   0.020
 TU1  plan-5  C7   0.020
 TU1  plan-5  C5   0.020
 TU1  plan-5  C6   0.020
 TU1  plan-5  H2   0.020
 TU1  plan-5  N2   0.020
 TU1  plan-5  O2   0.020
 TU1  plan-6  O1   0.020
 TU1  plan-6  C7   0.020
 TU1  plan-6  N3   0.020
 TU1  plan-6  C9   0.020
 TU1  plan-6  HB   0.020
 TU1  plan-6  C8   0.020

