# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 17:27:01 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: (4R)-1-{[1-(4-bromophenyl)cyclopropyl]carbonyl}-4-[(2-chlorophenyl)sulfonyl]-N-[1-(iminomethyl)cyclopropyl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccccc1[S](=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3(CC3)c4ccc(Br)cc4)C(=O)NC5(CC5)C=N
#
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
 YJ2  YJ2  (4R)-1-{[1-(4-bromophenyl)cyclopropyl]carbonyl}-4-[(2-chlorophenyl)sulfonyl]-N-[1-(iminomethyl)cyclopropyl]-L-prolinamide  ligand  60  35  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_YJ2
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
 YJ2  C1    C   CR15  0  -0.240   1.1418  -1.4155  -1.0236
 YJ2  N2    N   NR5   0  -0.463  -0.0352  -1.2583  -0.1979
 YJ2  C3    C   CH2   0  -0.220  -0.1130   0.0395   0.4560
 YJ2  C4    C   CR15  0  -0.494   1.2268   0.6812   0.0882
 YJ2  C5    C   CH2   0  -0.460   1.6150   0.0270  -1.2298
 YJ2  C6    C   C     0   0.595   2.2114  -2.2166  -0.2797
 YJ2  O7    O   O     0  -0.469   2.3015  -2.1762   0.9331
 YJ2  S8    S   S     0   1.232   1.0465   2.4629  -0.0212
 YJ2  C9    C   CR6   0  -0.108   2.6875   3.0345  -0.4190
 YJ2  C10   C   CR6   0  -0.025   3.7408   3.0044   0.4942
 YJ2  C11   C   CR16  0  -0.193   4.9895   3.4793   0.1271
 YJ2  C12   C   CR16  0  -0.243   5.1860   3.9898  -1.1472
 YJ2  C13   C   CR16  0  -0.230   4.1430   4.0220  -2.0599
 YJ2  C14   C   CR16  0  -0.249   2.8955   3.5426  -1.6964
 YJ2  CL1   CL  CL    0  -0.085   3.5566   2.3657   2.0869
 YJ2  N16   N   NH1   0  -0.672   3.0833  -2.8513  -1.0815
 YJ2  C17   C   CT    0   0.121   4.1818  -3.5939  -0.5747
 YJ2  C18   C   C1    0  -0.032   3.8919  -4.9567  -0.0796
 YJ2  C19   C   CH2   0  -0.487   5.5164  -3.3942  -1.2525
 YJ2  C20   C   CH2   0  -0.462   5.2934  -2.8396   0.1069
 YJ2  C21   C   C     0   0.565  -0.7566  -2.3509   0.1336
 YJ2  O22   O   O     0  -0.467  -0.4835  -3.4453  -0.3314
 YJ2  C23   C   CT    0  -0.213  -1.8871  -2.1301   1.1055
 YJ2  C24   C   CR6   0   0.124  -2.8868  -1.0935   0.7083
 YJ2  C25   C   CR16  0  -0.304  -3.3433  -0.1083   1.5766
 YJ2  C26   C   CR16  0  -0.208  -4.2837   0.8290   1.1710
 YJ2  C27   C   CR6   0  -0.126  -4.7675   0.7849  -0.1263
 YJ2  C28   C   CR16  0  -0.213  -4.3287  -0.1851  -1.0161
 YJ2  C29   C   CR16  0  -0.289  -3.3964  -1.1169  -0.5895
 YJ2  BR3   BR  BR    0  -0.047  -6.0386   2.0613  -0.6920
 YJ2  C31   C   CH2   0  -0.454  -2.3773  -3.3488   1.8350
 YJ2  C32   C   CH2   0  -0.481  -1.5165  -2.3645   2.5491
 YJ2  O33   O   OS    0  -0.648   0.1936   2.7661  -1.1675
 YJ2  O34   O   OS    0  -0.646   0.6481   2.9661   1.2870
 YJ2  N35   N   N     0  -0.537   2.7377  -5.4647  -0.1360
 YJ2  H36   H   HCR6  0   0.263  -2.9617  -0.0444   2.5868
 YJ2  H37   H   HCR6  0   0.281  -4.6195   1.5849   1.8681
 YJ2  H38   H   HCR6  0   0.281  -4.7038  -0.2270  -2.0298
 YJ2  H39   H   HCR6  0   0.263  -3.0686  -1.8767  -1.2889
 YJ2  H40   H   HCH2  0   0.267  -3.4307  -3.3697   2.0819
 YJ2  H41   H   HCH2  0   0.264  -1.9592  -4.3071   1.5583
 YJ2  H42   H   HCH2  0   0.272  -0.4874  -2.6361   2.7507
 YJ2  H43   H   HCH2  0   0.270  -1.9601  -1.7364   3.3102
 YJ2  H44   H   H     0   0.215   4.7650  -5.4767   0.3268
 YJ2  H1    H   HCR5  0   0.303   0.8981  -1.8835  -1.9796
 YJ2  H51C  H   HCH2  0   0.291   2.6789   0.0978  -1.4509
 YJ2  H52C  H   HCH2  0   0.293   1.0652   0.4680  -2.0622
 YJ2  H31C  H   HCH2  0   0.260  -0.9577   0.6152   0.0692
 YJ2  H32C  H   HCH2  0   0.290  -0.2277  -0.0543   1.5346
 YJ2  H4    H   HCR5  0   0.324   1.9685   0.4894   0.8643
 YJ2  H16   H   HNH1  0   0.403   2.8577  -2.9494  -2.0592
 YJ2  H14   H   HCR6  0   0.297   2.0831   3.5633  -2.4086
 YJ2  H11   H   HCR6  0   0.297   5.8049   3.4499   0.8364
 YJ2  H12   H   HCR6  0   0.287   6.1637   4.3603  -1.4235
 YJ2  H13   H   HCR6  0   0.282   4.2965   4.4179  -3.0540
 YJ2  H191  H   HCH2  0   0.269   6.1524  -4.2626  -1.3673
 YJ2  H192  H   HCH2  0   0.277   5.5344  -2.7091  -2.0904
 YJ2  H201  H   HCH2  0   0.270   5.1632  -1.7708   0.2097
 YJ2  H202  H   HCH2  0   0.267   5.7758  -3.3143   0.9520
 YJ2  H35   H   H     0   0.342   2.7539  -6.4044   0.2497

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
 YJ2  C1   N2    single    1.446  0.020  1.446
 YJ2  C1   C5    single    1.532  0.020  1.532
 YJ2  C1   C6    single    1.530  0.020  1.530
 YJ2  N2   C3    single    1.455  0.020  1.455
 YJ2  N2   C21   single    1.351  0.020  1.351
 YJ2  C3   C4    single    1.530  0.020  1.530
 YJ2  C4   C5    single    1.522  0.020  1.522
 YJ2  C4   S8    single    1.794  0.020  1.794
 YJ2  C6   O7    double    1.217  0.020  1.217
 YJ2  C6   N16   single    1.344  0.020  1.344
 YJ2  S8   C9    single    1.783  0.020  1.783
 YJ2  S8   O33   double    1.461  0.020  1.461
 YJ2  S8   O34   double    1.457  0.020  1.457
 YJ2  C9   C10   aromatic  1.394  0.020  1.394
 YJ2  C9   C14   aromatic  1.390  0.020  1.390
 YJ2  C10  C11   aromatic  1.385  0.020  1.385
 YJ2  C10  CL1   single    1.726  0.020  1.726
 YJ2  C11  C12   aromatic  1.387  0.020  1.387
 YJ2  C12  C13   aromatic  1.386  0.020  1.386
 YJ2  C13  C14   aromatic  1.385  0.020  1.385
 YJ2  N16  C17   single    1.420  0.020  1.420
 YJ2  C17  C18   single    1.479  0.020  1.479
 YJ2  C17  C19   single    1.510  0.020  1.510
 YJ2  C17  C20   single    1.506  0.020  1.506
 YJ2  C18  N35   double    1.262  0.020  1.262
 YJ2  C19  C20   single    1.485  0.020  1.485
 YJ2  C21  O22   double    1.220  0.020  1.220
 YJ2  C21  C23   single    1.507  0.020  1.507
 YJ2  C23  C24   single    1.494  0.020  1.494
 YJ2  C23  C31   single    1.503  0.020  1.503
 YJ2  C23  C32   single    1.509  0.020  1.509
 YJ2  C24  C25   aromatic  1.390  0.020  1.390
 YJ2  C24  C29   aromatic  1.394  0.020  1.394
 YJ2  C25  C26   aromatic  1.388  0.020  1.388
 YJ2  C26  C27   aromatic  1.385  0.020  1.385
 YJ2  C27  C28   aromatic  1.388  0.020  1.388
 YJ2  C27  BR3   single    1.888  0.020  1.888
 YJ2  C28  C29   aromatic  1.385  0.020  1.385
 YJ2  C31  C32   single    1.490  0.020  1.490
 YJ2  C25  H36   single    0.930  0.020  1.080
 YJ2  C26  H37   single    0.930  0.020  1.080
 YJ2  C28  H38   single    0.930  0.020  1.080
 YJ2  C29  H39   single    0.930  0.020  1.080
 YJ2  C31  H40   single    0.970  0.020  1.090
 YJ2  C31  H41   single    0.970  0.020  1.090
 YJ2  C32  H42   single    0.970  0.020  1.090
 YJ2  C32  H43   single    0.970  0.020  1.090
 YJ2  C18  H44   single    0.930  0.020  1.080
 YJ2  C1   H1    single    0.970  0.020  1.090
 YJ2  C5   H51C  single    0.970  0.020  1.090
 YJ2  C5   H52C  single    0.970  0.020  1.090
 YJ2  C3   H31C  single    0.970  0.020  1.090
 YJ2  C3   H32C  single    0.970  0.020  1.090
 YJ2  C4   H4    single    0.970  0.020  1.090
 YJ2  N16  H16   single    0.860  0.020  1.020
 YJ2  C14  H14   single    0.930  0.020  1.080
 YJ2  C11  H11   single    0.930  0.020  1.080
 YJ2  C12  H12   single    0.930  0.020  1.080
 YJ2  C13  H13   single    0.930  0.020  1.080
 YJ2  C19  H191  single    0.970  0.020  1.090
 YJ2  C19  H192  single    0.970  0.020  1.090
 YJ2  C20  H201  single    0.970  0.020  1.090
 YJ2  C20  H202  single    0.970  0.020  1.090
 YJ2  N35  H35   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
 YJ2  H1    C1   C6    110.94  3.000
 YJ2  H1    C1   C5    110.77  3.000
 YJ2  C6    C1   C5    110.04  3.000
 YJ2  H1    C1   N2    111.39  3.000
 YJ2  C6    C1   N2    110.39  3.000
 YJ2  C5    C1   N2    103.05  3.000
 YJ2  C21   N2   C3    125.63  3.000
 YJ2  C21   N2   C1    119.14  3.000
 YJ2  C3    N2   C1    113.39  3.000
 YJ2  H32C  C3   H31C  108.34  3.000
 YJ2  H32C  C3   C4    111.50  3.000
 YJ2  H31C  C3   C4    111.76  3.000
 YJ2  H32C  C3   N2    111.96  3.000
 YJ2  H31C  C3   N2    110.61  3.000
 YJ2  C4    C3   N2    102.65  3.000
 YJ2  H4    C4   S8    106.64  3.000
 YJ2  H4    C4   C5    111.55  3.000
 YJ2  S8    C4   C5    113.56  3.000
 YJ2  H4    C4   C3    110.53  3.000
 YJ2  S8    C4   C3    110.06  3.000
 YJ2  C5    C4   C3    104.55  3.000
 YJ2  H52C  C5   H51C  108.13  3.000
 YJ2  H52C  C5   C4    111.02  3.000
 YJ2  H51C  C5   C4    113.40  3.000
 YJ2  H52C  C5   C1    109.13  3.000
 YJ2  H51C  C5   C1    112.97  3.000
 YJ2  C4    C5   C1    102.09  3.000
 YJ2  N16   C6   O7    124.22  3.000
 YJ2  N16   C6   C1    114.26  3.000
 YJ2  O7    C6   C1    121.28  3.000
 YJ2  O34   S8   O33   118.25  3.000
 YJ2  O34   S8   C9    109.96  3.000
 YJ2  O33   S8   C9    107.21  3.000
 YJ2  O34   S8   C4    108.40  3.000
 YJ2  O33   S8   C4    108.22  3.000
 YJ2  C9    S8   C4    103.86  3.000
 YJ2  C14   C9   C10   119.77  3.000
 YJ2  C14   C9   S8    117.38  3.000
 YJ2  C10   C9   S8    122.84  3.000
 YJ2  CL1   C10  C11   117.88  3.000
 YJ2  CL1   C10  C9    122.12  3.000
 YJ2  C11   C10  C9    120.00  3.000
 YJ2  H11   C11  C12   120.39  3.000
 YJ2  H11   C11  C10   119.78  3.000
 YJ2  C12   C11  C10   119.83  3.000
 YJ2  H12   C12  C13   120.27  3.000
 YJ2  H12   C12  C11   119.28  3.000
 YJ2  C13   C12  C11   120.46  3.000
 YJ2  H13   C13  C14   119.74  3.000
 YJ2  H13   C13  C12   120.47  3.000
 YJ2  C14   C13  C12   119.79  3.000
 YJ2  H14   C14  C13   119.84  3.000
 YJ2  H14   C14  C9    120.00  3.000
 YJ2  C13   C14  C9    120.16  3.000
 YJ2  H16   N16  C17   117.93  3.000
 YJ2  H16   N16  C6    118.65  3.000
 YJ2  C17   N16  C6    122.42  3.000
 YJ2  C20   C17  C19    58.98  3.000
 YJ2  C20   C17  C18   117.05  3.000
 YJ2  C19   C17  C18   116.45  3.000
 YJ2  C20   C17  N16   118.07  3.000
 YJ2  C19   C17  N16   117.03  3.000
 YJ2  C18   C17  N16   116.74  3.000
 YJ2  H44   C18  N35   123.69  3.000
 YJ2  H44   C18  C17   113.94  3.000
 YJ2  N35   C18  C17   122.36  3.000
 YJ2  H192  C19  H191  114.57  3.000
 YJ2  H192  C19  C20   118.34  3.000
 YJ2  H191  C19  C20   119.00  3.000
 YJ2  H192  C19  C17   116.48  3.000
 YJ2  H191  C19  C17   117.43  3.000
 YJ2  C20   C19  C17    60.39  3.000
 YJ2  H202  C20  H201  114.38  3.000
 YJ2  H202  C20  C19   118.94  3.000
 YJ2  H201  C20  C19   118.30  3.000
 YJ2  H202  C20  C17   117.54  3.000
 YJ2  H201  C20  C17   116.68  3.000
 YJ2  C19   C20  C17    60.63  3.000
 YJ2  C23   C21  O22   123.03  3.000
 YJ2  C23   C21  N2    116.13  3.000
 YJ2  O22   C21  N2    120.83  3.000
 YJ2  C32   C23  C31    59.31  3.000
 YJ2  C32   C23  C24   121.78  3.000
 YJ2  C31   C23  C24   118.26  3.000
 YJ2  C32   C23  C21   114.21  3.000
 YJ2  C31   C23  C21   116.04  3.000
 YJ2  C24   C23  C21   115.60  3.000
 YJ2  C29   C24  C25   118.24  3.000
 YJ2  C29   C24  C23   118.71  3.000
 YJ2  C25   C24  C23   123.05  3.000
 YJ2  H36   C25  C26   118.16  3.000
 YJ2  H36   C25  C24   120.61  3.000
 YJ2  C26   C25  C24   121.22  3.000
 YJ2  H37   C26  C27   121.15  3.000
 YJ2  H37   C26  C25   119.59  3.000
 YJ2  C27   C26  C25   119.25  3.000
 YJ2  BR3   C27  C28   119.56  3.000
 YJ2  BR3   C27  C26   119.62  3.000
 YJ2  C28   C27  C26   120.82  3.000
 YJ2  H38   C28  C29   119.73  3.000
 YJ2  H38   C28  C27   121.22  3.000
 YJ2  C29   C28  C27   119.04  3.000
 YJ2  H39   C29  C28   118.45  3.000
 YJ2  H39   C29  C24   120.13  3.000
 YJ2  C28   C29  C24   121.41  3.000
 YJ2  H41   C31  H40   114.68  3.000
 YJ2  H41   C31  C32   118.99  3.000
 YJ2  H40   C31  C32   117.77  3.000
 YJ2  H41   C31  C23   117.92  3.000
 YJ2  H40   C31  C23   116.37  3.000
 YJ2  C32   C31  C23    60.55  3.000
 YJ2  H43   C32  H42   113.84  3.000
 YJ2  H43   C32  C31   118.94  3.000
 YJ2  H42   C32  C31   118.19  3.000
 YJ2  H43   C32  C23   118.83  3.000
 YJ2  H42   C32  C23   116.76  3.000
 YJ2  C31   C32  C23    60.14  3.000
 YJ2  H35   N35  C18   109.93  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
 YJ2  CONST_01  C12   C11  C10  C9      0.00   0.0  0
 YJ2  CONST_02  C12   C13  C14  C9      0.00   0.0  0
 YJ2  CONST_03  C13   C14  C9   C10     0.00   0.0  0
 YJ2  CONST_04  C13   C12  C11  C10     0.00   0.0  0
 YJ2  CONST_05  C14   C9   C10  C11     0.00   0.0  0
 YJ2  CONST_06  C14   C13  C12  C11     0.00   0.0  0
 YJ2  CONST_07  C27   C26  C25  C24     0.00   0.0  0
 YJ2  CONST_08  C27   C28  C29  C24     0.00   0.0  0
 YJ2  CONST_09  C28   C29  C24  C25     0.00   0.0  0
 YJ2  CONST_10  C28   C27  C26  C25     0.00   0.0  0
 YJ2  CONST_11  C29   C24  C25  C26     0.00   0.0  0
 YJ2  CONST_12  C29   C28  C27  C26     0.00   0.0  0
 YJ2  CONST_13  C26   C25  C24  C23   180.00   0.0  0
 YJ2  CONST_14  C28   C29  C24  C23   180.00   0.0  0
 YJ2  CONST_15  C11   C10  C9   S8    180.00   0.0  0
 YJ2  CONST_16  C13   C14  C9   S8    180.00   0.0  0
 YJ2  CONST_17  CL1   C10  C11  C12   180.00   0.0  0
 YJ2  CONST_18  CL1   C10  C9   C14   180.00   0.0  0
 YJ2  CONST_19  BR3   C27  C26  C25   180.00   0.0  0
 YJ2  CONST_20  BR3   C27  C28  C29   180.00   0.0  0
 YJ2  CONST_21  C23   C21  N2   C1    180.00   0.0  0
 YJ2  CONST_22  C23   C21  N2   C3      0.00   0.0  0
 YJ2  CONST_23  H11   C11  C10  C9    180.00   0.0  0
 YJ2  CONST_24  H13   C13  C14  C9    180.00   0.0  0
 YJ2  CONST_25  H14   C14  C9   C10   180.00   0.0  0
 YJ2  CONST_26  H12   C12  C11  C10   180.00   0.0  0
 YJ2  CONST_27  H36   C25  C24  C23     0.00   0.0  0
 YJ2  CONST_28  H39   C29  C24  C23     0.00   0.0  0
 YJ2  CONST_29  H37   C26  C25  C24   180.00   0.0  0
 YJ2  CONST_30  H38   C28  C29  C24   180.00   0.0  0
 YJ2  CONST_31  O22   C21  N2   C1      0.00   0.0  0
 YJ2  CONST_32  C17   N16  C6   C1    180.00   0.0  0
 YJ2  CONST_33  O22   C21  N2   C3    180.00   0.0  0
 YJ2  CONST_34  C17   N16  C6   O7      0.00   0.0  0
 YJ2  CONST_35  H16   N16  C6   C1      0.00   0.0  0
 YJ2  Var_01    C4    C3   N2   C1     -5.73  30.0  1
 YJ2  Var_02    C32   C31  C23  C24  -112.09  30.0  1
 YJ2  Var_03    C31   C23  C24  C25    82.69  30.0  3
 YJ2  Var_04    C24   C23  C21  N2     55.42  30.0  3
 YJ2  Var_05    C10   C9   S8   C4    -70.87  30.0  2
 YJ2  Var_06    C20   C19  C17  N16   108.04  30.0  1
 YJ2  Var_07    H201  C20  C19  C17  -106.39  30.0  1
 YJ2  Var_08    H42   C32  C31  C23  -106.34  30.0  1
 YJ2  Var_09    C19   C17  N16  C6   -135.36  30.0  3
 YJ2  Var_10    N35   C18  C17  C19  -142.86  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
 YJ2  chir_01  C1   N2   C5   C6   negativ
 YJ2  chir_02  C4   S8   C3   C5   negativ
 YJ2  chir_03  C17  C18  C19  C20  both
 YJ2  chir_04  C23  C24  C31  C32  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
 YJ2  plan-1  C1   0.020
 YJ2  plan-1  C6   0.020
 YJ2  plan-1  O7   0.020
 YJ2  plan-1  N16  0.020
 YJ2  plan-1  C17  0.020
 YJ2  plan-1  H16  0.020
 YJ2  plan-2  S8   0.020
 YJ2  plan-2  C9   0.020
 YJ2  plan-2  C10  0.020
 YJ2  plan-2  C11  0.020
 YJ2  plan-2  C12  0.020
 YJ2  plan-2  C13  0.020
 YJ2  plan-2  C14  0.020
 YJ2  plan-2  CL1  0.020
 YJ2  plan-2  H14  0.020
 YJ2  plan-2  H11  0.020
 YJ2  plan-2  H12  0.020
 YJ2  plan-2  H13  0.020
 YJ2  plan-3  C23  0.020
 YJ2  plan-3  C24  0.020
 YJ2  plan-3  C25  0.020
 YJ2  plan-3  C26  0.020
 YJ2  plan-3  C27  0.020
 YJ2  plan-3  C28  0.020
 YJ2  plan-3  C29  0.020
 YJ2  plan-3  BR3  0.020
 YJ2  plan-3  H36  0.020
 YJ2  plan-3  H37  0.020
 YJ2  plan-3  H38  0.020
 YJ2  plan-3  H39  0.020
 YJ2  plan-4  C1   0.020
 YJ2  plan-4  N2   0.020
 YJ2  plan-4  C3   0.020
 YJ2  plan-4  C21  0.020
 YJ2  plan-4  O22  0.020
 YJ2  plan-4  C23  0.020
 YJ2  plan-5  C17  0.020
 YJ2  plan-5  C18  0.020
 YJ2  plan-5  N35  0.020
 YJ2  plan-5  H44  0.020
 YJ2  plan-5  H35  0.020

