# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 19:44:54 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: (4R)-4-[(2-chlorophenyl)sulfonyl]-N-[1-(iminomethyl)cyclopropyl]-1-({1-[4-(trifluoromethyl)phenyl]cyclopropyl}carbonyl)-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl
#
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
 YJ9  YJ9  (4R)-4-[(2-chlorophenyl)sulfonyl]-N-[1-(iminomethyl)cyclopropyl]-1-({1-[4-(trifluoromethyl)phenyl]cyclopropyl}carbonyl)-L-prolinamide  ligand  63  38  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YJ9
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
 YJ9  C1    C   CR15  0  -0.240  -0.7672   1.6585  -0.8416
 YJ9  C2    C   C     0   0.592  -1.7456   2.4626   0.0166
 YJ9  N3    N   NH1   0  -0.671  -2.5317   3.2993  -0.6816
 YJ9  C4    C   CT    0   0.120  -3.5756   4.0469  -0.0764
 YJ9  C5    C   C1    0  -0.033  -3.1869   5.2836   0.6334
 YJ9  O6    O   O     0  -0.469  -1.8549   2.2578   1.2110
 YJ9  C7    C   CH2   0  -0.486  -4.9039   4.0661  -0.7946
 YJ9  C8    C   CH2   0  -0.462  -4.7620   3.2904   0.4635
 YJ9  N9    N   N     0  -0.539  -1.9922   5.6889   0.6792
 YJ9  N10   N   NR5   0  -0.463   0.3608   1.2238  -0.0484
 YJ9  C11   C   CH2   0  -0.221   0.2608  -0.1620   0.3850
 YJ9  C12   C   CR15  0  -0.495  -1.1469  -0.5537  -0.0710
 YJ9  C13   C   CH2   0  -0.459  -1.4188   0.3405  -1.2727
 YJ9  S14   S   S     0   1.233  -1.2124  -2.3052  -0.4516
 YJ9  C15   C   CR6   0  -0.108  -2.9240  -2.5818  -0.8668
 YJ9  C16   C   CR6   0  -0.026  -3.9455  -2.5602   0.0824
 YJ9  C17   C   CR16  0  -0.193  -5.2550  -2.7958  -0.3038
 YJ9  C18   C   CR16  0  -0.243  -5.5458  -3.0567  -1.6343
 YJ9  C19   C   CR16  0  -0.230  -4.5354  -3.0774  -2.5832
 YJ9  C20   C   CR16  0  -0.250  -3.2262  -2.8386  -2.1994
 YJ9  CL    CL  CL    0  -0.085  -3.6448  -2.2201   1.7476
 YJ9  O22   O   OS    0  -0.647  -0.4268  -2.5420  -1.6596
 YJ9  O23   O   OS    0  -0.646  -0.8699  -3.0526   0.7515
 YJ9  C24   C   C     0   0.563   1.1972   2.1535   0.4614
 YJ9  O25   O   O     0  -0.467   1.0714   3.3324   0.1735
 YJ9  C26   C   CH2   0  -0.452   2.8646   2.6757   2.3201
 YJ9  C27   C   CT    0  -0.213   2.2589   1.6495   1.4037
 YJ9  C28   C   CH2   0  -0.481   1.8704   1.7078   2.8607
 YJ9  C29   C   CR16  0  -0.269   4.4862  -0.2607  -0.9666
 YJ9  C30   C   CR6   0  -0.209   4.8212  -1.3834  -0.2218
 YJ9  C31   C   CR16  0  -0.247   4.3190  -1.5277   1.0664
 YJ9  C32   C   CR16  0  -0.297   3.4852  -0.5601   1.6006
 YJ9  C33   C   CR6   0   0.128   3.1437   0.5727   0.8675
 YJ9  C34   C   CR16  0  -0.282   3.6591   0.7070  -0.4200
 YJ9  F36   F   F     0  -0.314   6.7441  -2.7122   0.0199
 YJ9  F37   F   F     0  -0.315   5.0339  -3.6189  -0.9093
 YJ9  F38   F   F     0  -0.302   6.1883  -2.1541  -1.9828
 YJ9  H1    H   HCR5  0   0.304  -0.4452   2.2338  -1.7122
 YJ9  HN3   H   HNH1  0   0.404  -2.2942   3.5047  -1.6395
 YJ9  H7    H   HCH2  0   0.270  -5.4666   4.9908  -0.7834
 YJ9  H7A   H   HCH2  0   0.277  -4.9509   3.5217  -1.7289
 YJ9  H8    H   HCH2  0   0.269  -4.7177   2.2117   0.3981
 YJ9  H8A   H   HCH2  0   0.268  -5.2291   3.6640   1.3660
 YJ9  H11   H   HCH2  0   0.259   1.0267  -0.7743  -0.0980
 YJ9  H11A  H   HCH2  0   0.290   0.3703  -0.2637   1.4637
 YJ9  H12   H   HCR5  0   0.324  -1.8681  -0.3825   0.7291
 YJ9  H13   H   HCH2  0   0.291  -2.4772   0.4491  -1.5045
 YJ9  H13A  H   HCH2  0   0.294  -0.9120  -0.0357  -2.1622
 YJ9  H17   H   HCR6  0   0.298  -6.0442  -2.7745   0.4347
 YJ9  H18   H   HCR6  0   0.287  -6.5712  -3.2402  -1.9249
 YJ9  H19   H   HCR6  0   0.282  -4.7619  -3.2761  -3.6212
 YJ9  H20   H   HCR6  0   0.297  -2.4387  -2.8487  -2.9394
 YJ9  H26   H   HCH2  0   0.269   3.9044   2.5325   2.5838
 YJ9  H26A  H   HCH2  0   0.266   2.5707   3.7079   2.1856
 YJ9  H28   H   HCH2  0   0.271   2.2113   0.9238   3.5238
 YJ9  H28A  H   HCH2  0   0.274   0.8734   2.0677   3.0839
 YJ9  H29   H   HCR6  0   0.272   4.8606  -0.1199  -1.9711
 YJ9  H31   H   HCR6  0   0.276   4.5626  -2.3966   1.6645
 YJ9  H32   H   HCR6  0   0.262   3.0917  -0.7128   2.5961
 YJ9  H34   H   HCR6  0   0.264   3.4193   1.5808  -1.0135
 YJ9  H5    H   H     0   0.216  -4.0243   5.8079   1.1043
 YJ9  H9    H   H     0   0.343  -1.9395   6.5524   1.2118
 YJ9  C35   C   CT    0   1.051   5.6967  -2.4593  -0.7785

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
 YJ9  C1   C2    single    1.530  0.020  1.530
 YJ9  C1   N10   single    1.446  0.020  1.446
 YJ9  C1   C13   single    1.532  0.020  1.532
 YJ9  C1   H1    single    0.970  0.020  1.090
 YJ9  C2   N3    single    1.344  0.020  1.344
 YJ9  C2   O6    double    1.217  0.020  1.217
 YJ9  N3   C4    single    1.419  0.020  1.419
 YJ9  N3   HN3   single    0.860  0.020  1.020
 YJ9  C4   C5    single    1.478  0.020  1.478
 YJ9  C4   C7    single    1.510  0.020  1.510
 YJ9  C4   C8    single    1.507  0.020  1.507
 YJ9  C5   N9    double    1.262  0.020  1.262
 YJ9  C7   C8    single    1.485  0.020  1.485
 YJ9  C7   H7    single    0.970  0.020  1.090
 YJ9  C7   H7A   single    0.970  0.020  1.090
 YJ9  C8   H8    single    0.970  0.020  1.090
 YJ9  C8   H8A   single    0.970  0.020  1.090
 YJ9  N10  C11   single    1.455  0.020  1.455
 YJ9  N10  C24   single    1.351  0.020  1.351
 YJ9  C11  C12   single    1.531  0.020  1.531
 YJ9  C11  H11   single    0.970  0.020  1.090
 YJ9  C11  H11A  single    0.970  0.020  1.090
 YJ9  C12  C13   single    1.522  0.020  1.522
 YJ9  C12  S14   single    1.794  0.020  1.794
 YJ9  C12  H12   single    0.970  0.020  1.090
 YJ9  C13  H13   single    0.970  0.020  1.090
 YJ9  C13  H13A  single    0.970  0.020  1.090
 YJ9  S14  C15   single    1.783  0.020  1.783
 YJ9  S14  O22   double    1.460  0.020  1.460
 YJ9  S14  O23   double    1.457  0.020  1.457
 YJ9  C15  C16   aromatic  1.395  0.020  1.395
 YJ9  C15  C20   aromatic  1.390  0.020  1.390
 YJ9  C16  C17   aromatic  1.385  0.020  1.385
 YJ9  C16  CL    single    1.726  0.020  1.726
 YJ9  C17  C18   aromatic  1.387  0.020  1.387
 YJ9  C17  H17   single    0.930  0.020  1.080
 YJ9  C18  C19   aromatic  1.386  0.020  1.386
 YJ9  C18  H18   single    0.930  0.020  1.080
 YJ9  C19  C20   aromatic  1.385  0.020  1.385
 YJ9  C19  H19   single    0.930  0.020  1.080
 YJ9  C20  H20   single    0.930  0.020  1.080
 YJ9  C24  O25   double    1.220  0.020  1.220
 YJ9  C24  C27   single    1.506  0.020  1.506
 YJ9  C26  C27   single    1.503  0.020  1.503
 YJ9  C26  C28   single    1.489  0.020  1.489
 YJ9  C26  H26   single    0.970  0.020  1.090
 YJ9  C26  H26A  single    0.970  0.020  1.090
 YJ9  C27  C28   single    1.509  0.020  1.509
 YJ9  C27  C33   single    1.493  0.020  1.493
 YJ9  C28  H28   single    0.970  0.020  1.090
 YJ9  C28  H28A  single    0.970  0.020  1.090
 YJ9  C29  C30   aromatic  1.388  0.020  1.388
 YJ9  C29  C34   aromatic  1.385  0.020  1.385
 YJ9  C29  H29   single    0.930  0.020  1.080
 YJ9  C30  C31   aromatic  1.390  0.020  1.390
 YJ9  C30  C35   single    1.495  0.020  1.495
 YJ9  C31  C32   aromatic  1.385  0.020  1.385
 YJ9  C31  H31   single    0.930  0.020  1.080
 YJ9  C32  C33   aromatic  1.392  0.020  1.392
 YJ9  C32  H32   single    0.930  0.020  1.080
 YJ9  C33  C34   aromatic  1.393  0.020  1.393
 YJ9  C34  H34   single    0.930  0.020  1.080
 YJ9  C35  F36   single    1.341  0.020  1.341
 YJ9  C35  F37   single    1.342  0.020  1.342
 YJ9  C35  F38   single    1.336  0.020  1.336
 YJ9  C5   H5    single    0.930  0.020  1.080
 YJ9  N9   H9    single    0.890  0.020  1.040

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
 YJ9  H1    C1   C13  110.75  3.000
 YJ9  H1    C1   N10  111.45  3.000
 YJ9  C13   C1   N10  103.15  3.000
 YJ9  H1    C1   C2   111.03  3.000
 YJ9  C13   C1   C2   109.75  3.000
 YJ9  N10   C1   C2   110.44  3.000
 YJ9  O6    C2   N3   124.21  3.000
 YJ9  O6    C2   C1   121.31  3.000
 YJ9  N3    C2   C1   114.21  3.000
 YJ9  HN3   N3   C4   118.10  3.000
 YJ9  HN3   N3   C2   118.87  3.000
 YJ9  C4    N3   C2   122.46  3.000
 YJ9  C8    C4   C7    58.96  3.000
 YJ9  C8    C4   C5   117.07  3.000
 YJ9  C7    C4   C5   116.69  3.000
 YJ9  C8    C4   N3   117.86  3.000
 YJ9  C7    C4   N3   116.80  3.000
 YJ9  C5    C4   N3   116.87  3.000
 YJ9  H5    C5   N9   123.69  3.000
 YJ9  H5    C5   C4   113.97  3.000
 YJ9  N9    C5   C4   122.34  3.000
 YJ9  H7A   C7   H7   114.59  3.000
 YJ9  H7A   C7   C8   118.21  3.000
 YJ9  H7    C7   C8   119.15  3.000
 YJ9  H7A   C7   C4   116.25  3.000
 YJ9  H7    C7   C4   117.59  3.000
 YJ9  C8    C7   C4    60.42  3.000
 YJ9  H8A   C8   H8   114.34  3.000
 YJ9  H8A   C8   C7   119.00  3.000
 YJ9  H8    C8   C7   118.28  3.000
 YJ9  H8A   C8   C4   117.71  3.000
 YJ9  H8    C8   C4   116.53  3.000
 YJ9  C7    C8   C4    60.62  3.000
 YJ9  H9    N9   C5   109.94  3.000
 YJ9  C24   N10  C11  125.84  3.000
 YJ9  C24   N10  C1   118.90  3.000
 YJ9  C11   N10  C1   113.33  3.000
 YJ9  H11A  C11  H11  108.36  3.000
 YJ9  H11A  C11  C12  111.32  3.000
 YJ9  H11   C11  C12  111.68  3.000
 YJ9  H11A  C11  N10  112.15  3.000
 YJ9  H11   C11  N10  110.71  3.000
 YJ9  C12   C11  N10  102.60  3.000
 YJ9  H12   C12  S14  106.55  3.000
 YJ9  H12   C12  C13  111.64  3.000
 YJ9  S14   C12  C13  113.55  3.000
 YJ9  H12   C12  C11  110.45  3.000
 YJ9  S14   C12  C11  110.28  3.000
 YJ9  C13   C12  C11  104.43  3.000
 YJ9  H13A  C13  H13  108.21  3.000
 YJ9  H13A  C13  C12  110.99  3.000
 YJ9  H13   C13  C12  113.59  3.000
 YJ9  H13A  C13  C1   109.18  3.000
 YJ9  H13   C13  C1   112.80  3.000
 YJ9  C12   C13  C1   101.96  3.000
 YJ9  O23   S14  O22  118.25  3.000
 YJ9  O23   S14  C15  109.77  3.000
 YJ9  O22   S14  C15  107.38  3.000
 YJ9  O23   S14  C12  108.49  3.000
 YJ9  O22   S14  C12  108.32  3.000
 YJ9  C15   S14  C12  103.65  3.000
 YJ9  C20   C15  C16  119.74  3.000
 YJ9  C20   C15  S14  117.42  3.000
 YJ9  C16   C15  S14  122.84  3.000
 YJ9  CL    C16  C17  117.85  3.000
 YJ9  CL    C16  C15  122.15  3.000
 YJ9  C17   C16  C15  120.00  3.000
 YJ9  H17   C17  C18  120.40  3.000
 YJ9  H17   C17  C16  119.75  3.000
 YJ9  C18   C17  C16  119.85  3.000
 YJ9  H18   C18  C19  120.31  3.000
 YJ9  H18   C18  C17  119.25  3.000
 YJ9  C19   C18  C17  120.44  3.000
 YJ9  H19   C19  C20  119.73  3.000
 YJ9  H19   C19  C18  120.49  3.000
 YJ9  C20   C19  C18  119.78  3.000
 YJ9  H20   C20  C19  119.83  3.000
 YJ9  H20   C20  C15  119.98  3.000
 YJ9  C19   C20  C15  120.19  3.000
 YJ9  C27   C24  O25  122.93  3.000
 YJ9  C27   C24  N10  116.25  3.000
 YJ9  O25   C24  N10  120.81  3.000
 YJ9  H26A  C26  H26  114.69  3.000
 YJ9  H26A  C26  C28  118.95  3.000
 YJ9  H26   C26  C28  117.84  3.000
 YJ9  H26A  C26  C27  117.78  3.000
 YJ9  H26   C26  C27  116.44  3.000
 YJ9  C28   C26  C27   60.57  3.000
 YJ9  C33   C27  C28  121.81  3.000
 YJ9  C33   C27  C26  118.19  3.000
 YJ9  C28   C27  C26   59.25  3.000
 YJ9  C33   C27  C24  115.74  3.000
 YJ9  C28   C27  C24  114.18  3.000
 YJ9  C26   C27  C24  115.90  3.000
 YJ9  H28A  C28  H28  113.86  3.000
 YJ9  H28A  C28  C27  116.67  3.000
 YJ9  H28   C28  C27  118.86  3.000
 YJ9  H28A  C28  C26  118.25  3.000
 YJ9  H28   C28  C26  118.89  3.000
 YJ9  C27   C28  C26   60.18  3.000
 YJ9  H29   C29  C34  118.84  3.000
 YJ9  H29   C29  C30  121.35  3.000
 YJ9  C34   C29  C30  119.81  3.000
 YJ9  C35   C30  C31  118.82  3.000
 YJ9  C35   C30  C29  121.57  3.000
 YJ9  C31   C30  C29  119.60  3.000
 YJ9  H31   C31  C32  118.90  3.000
 YJ9  H31   C31  C30  120.93  3.000
 YJ9  C32   C31  C30  120.17  3.000
 YJ9  H32   C32  C33  120.71  3.000
 YJ9  H32   C32  C31  118.40  3.000
 YJ9  C33   C32  C31  120.88  3.000
 YJ9  C34   C33  C32  118.32  3.000
 YJ9  C34   C33  C27  118.78  3.000
 YJ9  C32   C33  C27  122.89  3.000
 YJ9  H34   C34  C33  120.15  3.000
 YJ9  H34   C34  C29  118.65  3.000
 YJ9  C33   C34  C29  121.21  3.000
 YJ9  F38   C35  F37  106.93  3.000
 YJ9  F38   C35  F36  107.00  3.000
 YJ9  F37   C35  F36  106.31  3.000
 YJ9  F38   C35  C30  112.75  3.000
 YJ9  F37   C35  C30  111.65  3.000
 YJ9  F36   C35  C30  111.81  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
 YJ9  CONST_01  C18  C17  C16  C15     0.00   0.0  0
 YJ9  CONST_02  C18  C19  C20  C15     0.00   0.0  0
 YJ9  CONST_03  C19  C20  C15  C16     0.00   0.0  0
 YJ9  CONST_04  C19  C18  C17  C16     0.00   0.0  0
 YJ9  CONST_05  C20  C15  C16  C17     0.00   0.0  0
 YJ9  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 YJ9  CONST_07  C32  C31  C30  C29     0.00   0.0  0
 YJ9  CONST_08  C32  C33  C34  C29     0.00   0.0  0
 YJ9  CONST_09  C33  C34  C29  C30     0.00   0.0  0
 YJ9  CONST_10  C33  C32  C31  C30     0.00   0.0  0
 YJ9  CONST_11  C34  C29  C30  C31     0.00   0.0  0
 YJ9  CONST_12  C34  C33  C32  C31     0.00   0.0  0
 YJ9  CONST_13  C31  C32  C33  C27   180.00   0.0  0
 YJ9  CONST_14  C29  C34  C33  C27   180.00   0.0  0
 YJ9  CONST_15  C17  C16  C15  S14   180.00   0.0  0
 YJ9  CONST_16  C19  C20  C15  S14   180.00   0.0  0
 YJ9  CONST_17  CL   C16  C17  C18   180.00   0.0  0
 YJ9  CONST_18  CL   C16  C15  C20   180.00   0.0  0
 YJ9  CONST_19  C35  C30  C31  C32   180.00   0.0  0
 YJ9  CONST_20  C35  C30  C29  C34   180.00   0.0  0
 YJ9  CONST_21  C27  C24  N10  C1    180.00   0.0  0
 YJ9  CONST_22  C27  C24  N10  C11     0.00   0.0  0
 YJ9  CONST_23  H17  C17  C16  C15   180.00   0.0  0
 YJ9  CONST_24  H19  C19  C20  C15   180.00   0.0  0
 YJ9  CONST_25  H20  C20  C15  C16   180.00   0.0  0
 YJ9  CONST_26  H18  C18  C17  C16   180.00   0.0  0
 YJ9  CONST_27  H32  C32  C33  C27     0.00   0.0  0
 YJ9  CONST_28  H34  C34  C33  C27     0.00   0.0  0
 YJ9  CONST_29  H31  C31  C30  C29   180.00   0.0  0
 YJ9  CONST_30  H29  C29  C30  C31   180.00   0.0  0
 YJ9  CONST_31  C4   N3   C2   C1    180.00   0.0  0
 YJ9  CONST_32  O25  C24  N10  C1      0.00   0.0  0
 YJ9  CONST_33  O25  C24  N10  C11   180.00   0.0  0
 YJ9  CONST_34  O6   C2   N3   C4      0.00   0.0  0
 YJ9  CONST_35  HN3  N3   C2   C1      0.00   0.0  0
 YJ9  Var_01    C12  C11  N10  C1     -6.51  30.0  1
 YJ9  Var_02    C32  C33  C27  C26    80.60  30.0  2
 YJ9  Var_03    C33  C27  C28  C26   106.13  30.0  1
 YJ9  Var_04    C8   C7   C4   N3    107.88  30.0  1
 YJ9  Var_05    C26  C27  C24  N10  -159.64  30.0  3
 YJ9  Var_06    C16  C15  S14  C12   -71.37  30.0  2
 YJ9  Var_07    H8   C8   C7   C4   -106.22  30.0  1
 YJ9  Var_08    C7   C4   N3   C2   -134.48  30.0  3
 YJ9  Var_09    N9   C5   C4   C7   -143.32  30.0  3
 YJ9  Var_10    F36  C35  C30  C29   126.07  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
 YJ9  chir_01  C1   C2   N10  C13  negativ
 YJ9  chir_03  C12  C11  C13  S14  negativ
 YJ9  chir_04  C4   C5   C7   C8   both
 YJ9  chir_05  C27  C28  C26  C24  both

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
 YJ9  plan-1  C1   0.020
 YJ9  plan-1  C2   0.020
 YJ9  plan-1  N3   0.020
 YJ9  plan-1  C4   0.020
 YJ9  plan-1  O6   0.020
 YJ9  plan-1  HN3  0.020
 YJ9  plan-2  S14  0.020
 YJ9  plan-2  C15  0.020
 YJ9  plan-2  C16  0.020
 YJ9  plan-2  C17  0.020
 YJ9  plan-2  C18  0.020
 YJ9  plan-2  C19  0.020
 YJ9  plan-2  C20  0.020
 YJ9  plan-2  CL   0.020
 YJ9  plan-2  H17  0.020
 YJ9  plan-2  H18  0.020
 YJ9  plan-2  H19  0.020
 YJ9  plan-2  H20  0.020
 YJ9  plan-3  C27  0.020
 YJ9  plan-3  C29  0.020
 YJ9  plan-3  C30  0.020
 YJ9  plan-3  C31  0.020
 YJ9  plan-3  C32  0.020
 YJ9  plan-3  C33  0.020
 YJ9  plan-3  C34  0.020
 YJ9  plan-3  H29  0.020
 YJ9  plan-3  H31  0.020
 YJ9  plan-3  H32  0.020
 YJ9  plan-3  H34  0.020
 YJ9  plan-3  C35  0.020
 YJ9  plan-4  C1   0.020
 YJ9  plan-4  N10  0.020
 YJ9  plan-4  C11  0.020
 YJ9  plan-4  C24  0.020
 YJ9  plan-4  O25  0.020
 YJ9  plan-4  C27  0.020
 YJ9  plan-5  C4   0.020
 YJ9  plan-5  C5   0.020
 YJ9  plan-5  N9   0.020
 YJ9  plan-5  H5   0.020
 YJ9  plan-5  H9   0.020

